6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one

C10H8ClNO3 — CID 2764458

IUPAC6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CCl)cc2N1
InChIInChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChIKeyMIAHXWVABDHISZ-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.44
Rot. Bonds2

About 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one

6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one (PubChem CID 2764458) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
PubChem CID2764458
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CCl)cc2N1
InChIInChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChIKeyMIAHXWVABDHISZ-UHFFFAOYSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, 2-(4-acetylphenoxy)-N-phenyl-
CID 204987
N-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-methylphenyl}acetamide
CID 2728500
2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide
CID 3221165
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
CID 4081703
4-oxo-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-butenoic acid
CID 1472691
6-(3-phenylprop-2-enoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6262674
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 84429708
N-cyclopropyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CID 5295549
4H-1,4-Benzoxazine-4-acetic acid, 6-acetyl-2,3-dihydro-3-oxo-
CID 56180
N-(3-acetylphenyl)-2-phenoxyacetamide
CID 721377
3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehyde
CID 10773638

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one (CID 2764458) is 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CCl)cc2N1.
What is the InChIKey of 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is MIAHXWVABDHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14).
What are the key properties of 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 225.63 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2764458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).