1,3-benzodiazepin-2-one

C9H6N2O — CID 22227760

IUPAC1,3-benzodiazepin-2-one
SMILESO=c1nccc2ccccc2n1
InChIInChI=1S/C9H6N2O/c12-9-10-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyCEMYGIWPGCOOJT-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.99
Rot. Bonds

About 1,3-benzodiazepin-2-one

1,3-benzodiazepin-2-one (PubChem CID 22227760) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name1,3-benzodiazepin-2-one
PubChem CID22227760
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name1,3-benzodiazepin-2-one
SMILESO=c1nccc2ccccc2n1
InChIInChI=1S/C9H6N2O/c12-9-10-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyCEMYGIWPGCOOJT-UHFFFAOYSA-N
XLogP0.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-1,4-Benzodiazepin-2-one
CID 21864639
1,3,4-Benzotriazepin-2-one
CID 69071477
5-(Trifluoromethyl)-1,3-benzodiazepin-2-one
CID 54457645
Pyrimido[4,5-b]indol-2-one
CID 21868309
5-Amino-1,4-benzodiazepin-2-one
CID 54189383
6H-quinazolin-2-one
CID 56981577
Pyrimido[5,4-b]azepin-2-one
CID 67505366
Pyrido[2,3-d][1,3]diazepin-2-one
CID 69405963
1,4-Benzodiazepin-2-one;hydrobromide
CID 69943938
2H-1,3-Benzodiazepine
CID 71346896
Cyclopenta[g]quinazolin-2-one
CID 87106202
Indeno[2,1-d]pyrimidin-2-one
CID 88497651

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodiazepin-2-one?
The IUPAC name of 1,3-benzodiazepin-2-one (CID 22227760) is 1,3-benzodiazepin-2-one.
What is the SMILES notation for 1,3-benzodiazepin-2-one?
The canonical SMILES for 1,3-benzodiazepin-2-one is O=c1nccc2ccccc2n1.
What is the InChIKey of 1,3-benzodiazepin-2-one?
The InChIKey is CEMYGIWPGCOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-9-10-6-5-7-3-1-2-4-8(7)11-9/h1-6H.
What are the key properties of 1,3-benzodiazepin-2-one?
1,3-benzodiazepin-2-one has a molecular weight of 158.16 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodiazepin-2-one is sourced from PubChem (CID 22227760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).