2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride

C10H7Cl2NO3 — CID 6494233

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
SMILESO=C(Cl)CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C10H7Cl2NO3/c11-6-1-2-8-7(3-6)13(4-9(12)14)10(15)5-16-8/h1-3H,4-5H2
InChIKeyWBJWATHENOURRB-UHFFFAOYSA-N
MW260.08 g/mol
LogP1.83
Rot. Bonds2

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride (PubChem CID 6494233) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.08 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
PubChem CID6494233
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.08 g/mol
Exact Mass258.98
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
SMILESO=C(Cl)CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C10H7Cl2NO3/c11-6-1-2-8-7(3-6)13(4-9(12)14)10(15)5-16-8/h1-3H,4-5H2
InChIKeyWBJWATHENOURRB-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 171678571
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 172895328
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride (CID 6494233) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride is O=C(Cl)CN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride?
The InChIKey is WBJWATHENOURRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c11-6-1-2-8-7(3-6)13(4-9(12)14)10(15)5-16-8/h1-3H,4-5H2.
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride has a molecular weight of 260.08 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride is sourced from PubChem (CID 6494233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).