2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile

C13H12N2O3 — CID 82019497

IUPAC2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
SMILESCC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)O2
InChIInChI=1S/C13H12N2O3/c1-8(16)10-3-4-12-11(7-10)15(6-5-14)13(17)9(2)18-12/h3-4,7,9H,6H2,1-2H3
InChIKeyNARKBEGVIJKLLH-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.53
Rot. Bonds2

About 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile

2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile (PubChem CID 82019497) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
PubChem CID82019497
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
SMILESCC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)O2
InChIInChI=1S/C13H12N2O3/c1-8(16)10-3-4-12-11(7-10)15(6-5-14)13(17)9(2)18-12/h3-4,7,9H,6H2,1-2H3
InChIKeyNARKBEGVIJKLLH-UHFFFAOYSA-N
XLogP1.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82019448
2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 115130880
2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
CID 117099989
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
6-(2-aminopropanoyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339948
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82019437
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
The IUPAC name of 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile (CID 82019497) is 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile is CC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)O2.
What is the InChIKey of 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
The InChIKey is NARKBEGVIJKLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8(16)10-3-4-12-11(7-10)15(6-5-14)13(17)9(2)18-12/h3-4,7,9H,6H2,1-2H3.
What are the key properties of 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile has a molecular weight of 244.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile is sourced from PubChem (CID 82019497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).