1H-3,1-benzoxazepin-2-one

C9H7NO2 — CID 154047392

IUPAC1H-3,1-benzoxazepin-2-one
SMILESO=C1Nc2ccccc2C=CO1
InChIInChI=1S/C9H7NO2/c11-9-10-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H,10,11)
InChIKeySQZVMLBWWDLIRT-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.22
Rot. Bonds

About 1H-3,1-benzoxazepin-2-one

1H-3,1-benzoxazepin-2-one (PubChem CID 154047392) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1H-3,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1H-3,1-benzoxazepin-2-one
PubChem CID154047392
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name1H-3,1-benzoxazepin-2-one
SMILESO=C1Nc2ccccc2C=CO1
InChIInChI=1S/C9H7NO2/c11-9-10-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H,10,11)
InChIKeySQZVMLBWWDLIRT-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-quinolin-2-ylidene)-1H-quinoline
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3-methyl-1H-1-benzazocin-2-one
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(4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one
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1H-1-benzazepine-2,3-diol;hydrobromide
CID 70528531
2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
CID 10165611
4-(trifluoromethyl)-1,3-dihydro-1,3-benzodiazepin-2-one
CID 173277461
3-(4-chlorophenyl)-1,3-dihydro-1-benzazepin-2-one
CID 14147794
2-chloro-11H-benzo[b][1]benzazepine
CID 614921
2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine
CID 91270990
11H-benzo[b][1]benzazepine-2-carboxylic acid
CID 71045756
11H-pyrido[3,2-b][1]benzazepine
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2-bromo-1H-quinoline-2-carbaldehyde
CID 151252670

Frequently Asked Questions

What is the IUPAC name of 1H-3,1-benzoxazepin-2-one?
The IUPAC name of 1H-3,1-benzoxazepin-2-one (CID 154047392) is 1H-3,1-benzoxazepin-2-one.
What is the SMILES notation for 1H-3,1-benzoxazepin-2-one?
The canonical SMILES for 1H-3,1-benzoxazepin-2-one is O=C1Nc2ccccc2C=CO1.
What is the InChIKey of 1H-3,1-benzoxazepin-2-one?
The InChIKey is SQZVMLBWWDLIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-9-10-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H,10,11).
What are the key properties of 1H-3,1-benzoxazepin-2-one?
1H-3,1-benzoxazepin-2-one has a molecular weight of 161.16 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3,1-benzoxazepin-2-one is sourced from PubChem (CID 154047392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).