(9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one

C9H13NO — CID 10953700

IUPAC(9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one
SMILESO=C1CCC=C[C@@H]2CCCN12
InChIInChI=1S/C9H13NO/c11-9-6-2-1-4-8-5-3-7-10(8)9/h1,4,8H,2-3,5-7H2/t8-/m1/s1
InChIKeyCQMNFZHWGXFCAH-MRVPVSSYSA-N
MW151.21 g/mol
LogP1.33
Rot. Bonds

About (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one

(9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one (PubChem CID 10953700) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one
PubChem CID10953700
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one
SMILESO=C1CCC=C[C@@H]2CCCN12
InChIInChI=1S/C9H13NO/c11-9-6-2-1-4-8-5-3-7-10(8)9/h1,4,8H,2-3,5-7H2/t8-/m1/s1
InChIKeyCQMNFZHWGXFCAH-MRVPVSSYSA-N
XLogP1.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one (CID 10953700) is (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one is O=C1CCC=C[C@@H]2CCCN12.
What is the InChIKey of (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one?
The InChIKey is CQMNFZHWGXFCAH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-6-2-1-4-8-5-3-7-10(8)9/h1,4,8H,2-3,5-7H2/t8-/m1/s1.
What are the key properties of (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one?
(9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one has a molecular weight of 151.21 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 10953700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).