4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile

C13H15N3O — CID 113445144

IUPAC4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
SMILESCC(C)C1CC(=O)Nc2c(C#N)cccc2N1
InChIInChI=1S/C13H15N3O/c1-8(2)11-6-12(17)16-13-9(7-14)4-3-5-10(13)15-11/h3-5,8,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyMNIMGMCXEWQZQG-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.34
Rot. Bonds1

About 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile

4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile (PubChem CID 113445144) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
PubChem CID113445144
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
SMILESCC(C)C1CC(=O)Nc2c(C#N)cccc2N1
InChIInChI=1S/C13H15N3O/c1-8(2)11-6-12(17)16-13-9(7-14)4-3-5-10(13)15-11/h3-5,8,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyMNIMGMCXEWQZQG-UHFFFAOYSA-N
XLogP2.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(methoxymethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carbonitrile
CID 104720315
10-oxo-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-7-carbonitrile
CID 104720312
3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 104720264
4'-methyl-3-oxospiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-carbonitrile
CID 104720282
2-(1-methylpyrazol-4-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carbonitrile
CID 104720318
1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
CID 104720285
2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile
CID 170902602
2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile
CID 142623514
3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
CID 105356163
3-methyl-2-(2-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 107107004
6-chloro-2-propyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 104839673
1-(2-methoxyethyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
CID 104720306

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
The IUPAC name of 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile (CID 113445144) is 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile.
What is the SMILES notation for 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
The canonical SMILES for 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile is CC(C)C1CC(=O)Nc2c(C#N)cccc2N1.
What is the InChIKey of 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
The InChIKey is MNIMGMCXEWQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8(2)11-6-12(17)16-13-9(7-14)4-3-5-10(13)15-11/h3-5,8,11,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile is sourced from PubChem (CID 113445144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).