3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile

C13H15N3O — CID 107106863

IUPAC3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCNC(=O)CC1
InChIInChI=1S/C13H15N3O/c1-10-3-2-4-11(9-14)13(10)16-7-5-12(17)15-6-8-16/h2-4H,5-8H2,1H3,(H,15,17)
InChIKeyFWXMSSQOWWGIMF-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.19
Rot. Bonds1

About 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile

3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 107106863) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID107106863
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCNC(=O)CC1
InChIInChI=1S/C13H15N3O/c1-10-3-2-4-11(9-14)13(10)16-7-5-12(17)15-6-8-16/h2-4H,5-8H2,1H3,(H,15,17)
InChIKeyFWXMSSQOWWGIMF-UHFFFAOYSA-N
XLogP1.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile (CID 107106863) is 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile is Cc1cccc(C#N)c1N1CCNC(=O)CC1.
What is the InChIKey of 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is FWXMSSQOWWGIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-3-2-4-11(9-14)13(10)16-7-5-12(17)15-6-8-16/h2-4H,5-8H2,1H3,(H,15,17).
What are the key properties of 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 107106863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).