2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile

C12H12N2O2 — CID 116990898

IUPAC2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile
SMILESCC(C)(C#N)C1Oc2ccccc2NC1=O
InChIInChI=1S/C12H12N2O2/c1-12(2,7-13)10-11(15)14-8-5-3-4-6-9(8)16-10/h3-6,10H,1-2H3,(H,14,15)
InChIKeyVJJWSLNKFBJTBF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.94
Rot. Bonds1

About 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile

2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile (PubChem CID 116990898) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile
PubChem CID116990898
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile
SMILESCC(C)(C#N)C1Oc2ccccc2NC1=O
InChIInChI=1S/C12H12N2O2/c1-12(2,7-13)10-11(15)14-8-5-3-4-6-9(8)16-10/h3-6,10H,1-2H3,(H,14,15)
InChIKeyVJJWSLNKFBJTBF-UHFFFAOYSA-N
XLogP1.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile 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-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)propanenitrile
CID 116990406
2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116990845
3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid
CID 116990883
2-amino-4H-1,4-benzoxazin-3-one
CID 10607101
1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile
CID 116990923
[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
CID 142799266
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 59104534
2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 10686792
2-[4-(methylamino)cyclohexyl]-4H-1,4-benzoxazin-3-one
CID 116990876
2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile (CID 116990898) is 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile is CC(C)(C#N)C1Oc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile?
The InChIKey is VJJWSLNKFBJTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-12(2,7-13)10-11(15)14-8-5-3-4-6-9(8)16-10/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile?
2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile has a molecular weight of 216.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile is sourced from PubChem (CID 116990898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).