3-methyl-1,4-benzodiazepin-2-one

C10H8N2O — CID 19781538

IUPAC3-methyl-1,4-benzodiazepin-2-one
SMILESCc1ncc2ccccc2nc1=O
InChIInChI=1S/C10H8N2O/c1-7-10(13)12-9-5-3-2-4-8(9)6-11-7/h2-6H,1H3
InChIKeyZXULLMNFMIZZCF-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.30
Rot. Bonds

About 3-methyl-1,4-benzodiazepin-2-one

3-methyl-1,4-benzodiazepin-2-one (PubChem CID 19781538) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-methyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-1,4-benzodiazepin-2-one
PubChem CID19781538
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3-methyl-1,4-benzodiazepin-2-one
SMILESCc1ncc2ccccc2nc1=O
InChIInChI=1S/C10H8N2O/c1-7-10(13)12-9-5-3-2-4-8(9)6-11-7/h2-6H,1H3
InChIKeyZXULLMNFMIZZCF-UHFFFAOYSA-N
XLogP1.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-1,4-Benzodiazepin-2-one
CID 21864639
1,4-Benzodiazepin-2-one-4-oxide
CID 88362126
3,4-Dihydro-1,5-benzodiazepin-2-one
CID 91516001
3-(2,2,2-Trifluoroethyl)-1,4-benzodiazepin-2-one
CID 19771752
3-(Trifluoromethyl)-1,4-benzodiazepin-2-one
CID 53860837
3-Fluoro-1,4-benzodiazepin-2-one
CID 56978916
5-Fluoro-3-prop-2-enyl-1,4-benzodiazepin-2-one
CID 90083620
3-(3-Fluoroprop-2-enyl)-1,4-benzodiazepin-2-one
CID 173536279
3-(3,3-Difluoroprop-2-enyl)-1,4-benzodiazepin-2-one
CID 175206879
(6-Propan-2-yliminocyclohexa-2,4-dien-1-ylidene)methanone
CID 134893386
(4e)-2-Oxopropylidene-1,5-benzodiazepine-2one
CID 137303725
N-(4-methylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 12504459

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-benzodiazepin-2-one?
The IUPAC name of 3-methyl-1,4-benzodiazepin-2-one (CID 19781538) is 3-methyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-1,4-benzodiazepin-2-one is Cc1ncc2ccccc2nc1=O.
What is the InChIKey of 3-methyl-1,4-benzodiazepin-2-one?
The InChIKey is ZXULLMNFMIZZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-7-10(13)12-9-5-3-2-4-8(9)6-11-7/h2-6H,1H3.
What are the key properties of 3-methyl-1,4-benzodiazepin-2-one?
3-methyl-1,4-benzodiazepin-2-one has a molecular weight of 172.19 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 19781538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).