9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one

C9H11NO2 — CID 72711924

IUPAC9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one
SMILESO=C1C=CC2(O)CC=CCCN12
InChIInChI=1S/C9H11NO2/c11-8-4-6-9(12)5-2-1-3-7-10(8)9/h1-2,4,6,12H,3,5,7H2
InChIKeySAQRWDYILZSDGX-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.42
Rot. Bonds

About 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one

9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one (PubChem CID 72711924) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one
PubChem CID72711924
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one
SMILESO=C1C=CC2(O)CC=CCCN12
InChIInChI=1S/C9H11NO2/c11-8-4-6-9(12)5-2-1-3-7-10(8)9/h1-2,4,6,12H,3,5,7H2
InChIKeySAQRWDYILZSDGX-UHFFFAOYSA-N
XLogP0.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8a-Hydroxy-5,8-dihydroindolizin-3-one
CID 44160086
5-Hydroxy-5-prop-2-enyl-1-prop-2-ynylpyrrol-2-one
CID 142701299
5-Hydroxy-1,5-bis(prop-2-enyl)pyrrol-2-one
CID 72711922
1-But-3-enyl-5-hydroxy-5-prop-2-enylpyrrol-2-one
CID 102584001

Frequently Asked Questions

What is the IUPAC name of 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one?
The IUPAC name of 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one (CID 72711924) is 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one is O=C1C=CC2(O)CC=CCCN12.
What is the InChIKey of 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one?
The InChIKey is SAQRWDYILZSDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-8-4-6-9(12)5-2-1-3-7-10(8)9/h1-2,4,6,12H,3,5,7H2.
What are the key properties of 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one?
9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one has a molecular weight of 165.19 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-hydroxy-6,9-dihydro-5H-pyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 72711924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).