Research chemical
CAS Number: 1014080-32-0
![(3aS,4R,9aS,9bR)-2-(2-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)carbonyl]-1,3-dioxo-2,3,3a,4,9a,9b-hexahydro-1H-pyrrolo[3,4-a]indolizine-8-carbonitrile molecular structure, CAS 1014080-32-0](/structure-images/1014080-32-0.png?v=struct-v3)
Product details
PubChem CID
17573794
Exact Mass
499.112798
InChIKey
MKXKKBKNXKFIKU-MYGLTJDJSA-N
IUPAC Name
(3aS,4R,9aS,9bR)-2-(2-methyl-4-nitrophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
SMILES String
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)N1C=CC(C#N)=C[C@@H]21
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
(3aS,4R,9aS,9bR)-2-(2-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)carbonyl]-1,3-dioxo-2,3,3a,4,9a,9b-hexahydro-1H-pyrrolo[3,4-a]indolizine-8-carbonitrile is identified by CAS 1014080-32-0, with molecular formula C25H17N5O7, molecular weight 499.4, InChIKey MKXKKBKNXKFIKU-MYGLTJDJSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
For laboratory research and professional procurement workflows.
XLogP
2.5
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
37
H-bond acceptors
12
H-bond donors
0
Rotatable bonds
5
Ring count
5
Aromatic rings
2
Topological polar surface area
167.76 Ų
Computed LogP
2.83
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
40 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.