2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C14H13ClN2O3 — CID 82019448

IUPAC2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCC(Cl)C(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)O2
InChIInChI=1S/C14H13ClN2O3/c1-8(15)13(18)10-3-4-12-11(7-10)17(6-5-16)14(19)9(2)20-12/h3-4,7-9H,6H2,1-2H3
InChIKeyLQZROKZJMNYJOJ-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.13
Rot. Bonds3

About 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 82019448) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID82019448
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCC(Cl)C(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)O2
InChIInChI=1S/C14H13ClN2O3/c1-8(15)13(18)10-3-4-12-11(7-10)17(6-5-16)14(19)9(2)20-12/h3-4,7-9H,6H2,1-2H3
InChIKeyLQZROKZJMNYJOJ-UHFFFAOYSA-N
XLogP2.13
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447
2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 115130880
6-(2-aminopropanoyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339948
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82019437
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 82019448) is 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is CC(Cl)C(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)O2.
What is the InChIKey of 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is LQZROKZJMNYJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-8(15)13(18)10-3-4-12-11(7-10)17(6-5-16)14(19)9(2)20-12/h3-4,7-9H,6H2,1-2H3.
What are the key properties of 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 292.72 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 82019448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).