4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide

C11H8N2O3 — CID 116918990

IUPAC4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
SMILESCN1C(=O)COc2ccc(C(=O)C#N)cc21
InChIInChI=1S/C11H8N2O3/c1-13-8-4-7(9(14)5-12)2-3-10(8)16-6-11(13)15/h2-4H,6H2,1H3
InChIKeyTZYHPJCKYYVKEA-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.75
Rot. Bonds1

About 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide

4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide (PubChem CID 116918990) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide.

Molecular Properties

Compound Name4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
PubChem CID116918990
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
SMILESCN1C(=O)COc2ccc(C(=O)C#N)cc21
InChIInChI=1S/C11H8N2O3/c1-13-8-4-7(9(14)5-12)2-3-10(8)16-6-11(13)15/h2-4H,6H2,1H3
InChIKeyTZYHPJCKYYVKEA-UHFFFAOYSA-N
XLogP0.75
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

Analyze 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide 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

4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
CID 115141247
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
CID 82095735
N-(2,6-difluorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763933
4-methyl-6-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82232965
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 117315574

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide?
The IUPAC name of 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide (CID 116918990) is 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide.
What is the SMILES notation for 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide?
The canonical SMILES for 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide is CN1C(=O)COc2ccc(C(=O)C#N)cc21.
What is the InChIKey of 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide?
The InChIKey is TZYHPJCKYYVKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-13-8-4-7(9(14)5-12)2-3-10(8)16-6-11(13)15/h2-4H,6H2,1H3.
What are the key properties of 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide?
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide has a molecular weight of 216.20 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide is sourced from PubChem (CID 116918990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).