6aH-3-benzazocin-4-one

C11H9NO — CID 54522036

IUPAC6aH-3-benzazocin-4-one
SMILESO=C1C=CC2C=CC=CC2=C/C=N\1
InChIInChI=1S/C11H9NO/c13-11-6-5-9-3-1-2-4-10(9)7-8-12-11/h1-9H/b6-5?,10-7?,12-8-
InChIKeyYQMGJINRPQXDCN-KMPOYQSZSA-N
MW171.20 g/mol
LogP1.82
Rot. Bonds

About 6aH-3-benzazocin-4-one

6aH-3-benzazocin-4-one (PubChem CID 54522036) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 6aH-3-benzazocin-4-one.

Molecular Properties

Compound Name6aH-3-benzazocin-4-one
PubChem CID54522036
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name6aH-3-benzazocin-4-one
SMILESO=C1C=CC2C=CC=CC2=C/C=N\1
InChIInChI=1S/C11H9NO/c13-11-6-5-9-3-1-2-4-10(9)7-8-12-11/h1-9H/b6-5?,10-7?,12-8-
InChIKeyYQMGJINRPQXDCN-KMPOYQSZSA-N
XLogP1.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Benzazepin-2-one
CID 19092219
2H-3-benzazepine-2-on-hydrochloride
CID 129717137
10aH-2-benzazocin-3-one
CID 123396627
Cyclohepta[c]pyridin-1-one
CID 132279945
3-Methylidenepyridin-2-one
CID 18522756
(1Z,5Z)-6aH-3-benzazocin-4-one
CID 70543314
5-Methylidenepyridin-2-one
CID 74059266
3-Ethylidenepyridin-2-one
CID 76827562
1-Methyl-3-benzazepin-2-one
CID 142141229
Cyclohepta[c]pyridin-3-one
CID 162167537
3-Benzazepin-2-one;dihydrate
CID 172782250
5-Tert-butylazepin-2-one
CID 176206040

Frequently Asked Questions

What is the IUPAC name of 6aH-3-benzazocin-4-one?
The IUPAC name of 6aH-3-benzazocin-4-one (CID 54522036) is 6aH-3-benzazocin-4-one.
What is the SMILES notation for 6aH-3-benzazocin-4-one?
The canonical SMILES for 6aH-3-benzazocin-4-one is O=C1C=CC2C=CC=CC2=C/C=N\1.
What is the InChIKey of 6aH-3-benzazocin-4-one?
The InChIKey is YQMGJINRPQXDCN-KMPOYQSZSA-N. The full InChI is InChI=1S/C11H9NO/c13-11-6-5-9-3-1-2-4-10(9)7-8-12-11/h1-9H/b6-5?,10-7?,12-8-.
What are the key properties of 6aH-3-benzazocin-4-one?
6aH-3-benzazocin-4-one has a molecular weight of 171.20 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6aH-3-benzazocin-4-one is sourced from PubChem (CID 54522036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).