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

C12H17NO — CID 10797798

IUPAC(9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESC=C(C)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C12H17NO/c1-9(2)10-5-3-4-8-13-11(10)6-7-12(13)14/h5,11H,1,3-4,6-8H2,2H3/t11-/m0/s1
InChIKeyZNVVPDYBBOWFOX-NSHDSACASA-N
MW191.27 g/mol
LogP2.27
Rot. Bonds1

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

(9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 10797798) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
PubChem CID10797798
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESC=C(C)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C12H17NO/c1-9(2)10-5-3-4-8-13-11(10)6-7-12(13)14/h5,11H,1,3-4,6-8H2,2H3/t11-/m0/s1
InChIKeyZNVVPDYBBOWFOX-NSHDSACASA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-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)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one (CID 10797798) is (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one is C=C(C)C1=CCCCN2C(=O)CC[C@@H]12.
What is the InChIKey of (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is ZNVVPDYBBOWFOX-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO/c1-9(2)10-5-3-4-8-13-11(10)6-7-12(13)14/h5,11H,1,3-4,6-8H2,2H3/t11-/m0/s1.
What are the key properties of (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
(9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 10797798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).