2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C13H12ClNO5 — CID 82019444

IUPAC2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC1Oc2ccc(C(=O)CCl)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C13H12ClNO5/c1-7-13(19)15(6-12(17)18)9-4-8(10(16)5-14)2-3-11(9)20-7/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyOYLPHVUMPZIFOM-UHFFFAOYSA-N
MW297.69 g/mol
LogP1.31
Rot. Bonds4

About 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 82019444) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID82019444
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC1Oc2ccc(C(=O)CCl)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C13H12ClNO5/c1-7-13(19)15(6-12(17)18)9-4-8(10(16)5-14)2-3-11(9)20-7/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyOYLPHVUMPZIFOM-UHFFFAOYSA-N
XLogP1.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 84562509
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 82019444) is 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is CC1Oc2ccc(C(=O)CCl)cc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is OYLPHVUMPZIFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-7-13(19)15(6-12(17)18)9-4-8(10(16)5-14)2-3-11(9)20-7/h2-4,7H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 297.69 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 82019444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).