3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C10H12N2O — CID 3152392

IUPAC3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1CNc2ccccc2NC1=O
InChIInChI=1S/C10H12N2O/c1-7-6-11-8-4-2-3-5-9(8)12-10(7)13/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKeyNSAVOLZYPAFSLW-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.69
Rot. Bonds

About 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 3152392) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID3152392
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1CNc2ccccc2NC1=O
InChIInChI=1S/C10H12N2O/c1-7-6-11-8-4-2-3-5-9(8)12-10(7)13/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKeyNSAVOLZYPAFSLW-UHFFFAOYSA-N
XLogP1.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 3152392) is 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC1CNc2ccccc2NC1=O.
What is the InChIKey of 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is NSAVOLZYPAFSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7-6-11-8-4-2-3-5-9(8)12-10(7)13/h2-5,7,11H,6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 176.22 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 3152392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).