3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C10H12N2O — CID 21297204

IUPAC3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCN1CCc2ccccc2NC1=O
InChIInChI=1S/C10H12N2O/c1-12-7-6-8-4-2-3-5-9(8)11-10(12)13/h2-5H,6-7H2,1H3,(H,11,13)
InChIKeyCHZRTXKKKOYGJO-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.71
Rot. Bonds

About 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 21297204) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID21297204
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCN1CCc2ccccc2NC1=O
InChIInChI=1S/C10H12N2O/c1-12-7-6-8-4-2-3-5-9(8)11-10(12)13/h2-5H,6-7H2,1H3,(H,11,13)
InChIKeyCHZRTXKKKOYGJO-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 12148
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Atglistatin
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CID 53084

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 21297204) is 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CN1CCc2ccccc2NC1=O.
What is the InChIKey of 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is CHZRTXKKKOYGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-7-6-8-4-2-3-5-9(8)11-10(12)13/h2-5H,6-7H2,1H3,(H,11,13).
What are the key properties of 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 176.22 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 21297204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).