2-(2-oxoethenyl)benzoyl chloride

C9H5ClO2 — CID 125476059

IUPAC2-(2-oxoethenyl)benzoyl chloride
SMILESO=C=Cc1ccccc1C(=O)Cl
InChIInChI=1S/C9H5ClO2/c10-9(12)8-4-2-1-3-7(8)5-6-11/h1-5H
InChIKeyHJXMFRGUNFXJJB-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.91
Rot. Bonds2

About 2-(2-oxoethenyl)benzoyl chloride

2-(2-oxoethenyl)benzoyl chloride (PubChem CID 125476059) has the molecular formula C9H5ClO2 and a molecular weight of 180.59 g/mol. Its IUPAC name is 2-(2-oxoethenyl)benzoyl chloride.

Molecular Properties

Compound Name2-(2-oxoethenyl)benzoyl chloride
PubChem CID125476059
Molecular FormulaC9H5ClO2
Molecular Weight180.59 g/mol
Exact Mass180.00
IUPAC Name2-(2-oxoethenyl)benzoyl chloride
SMILESO=C=Cc1ccccc1C(=O)Cl
InChIInChI=1S/C9H5ClO2/c10-9(12)8-4-2-1-3-7(8)5-6-11/h1-5H
InChIKeyHJXMFRGUNFXJJB-UHFFFAOYSA-N
XLogP1.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoethenyl)benzoyl chloride?
The IUPAC name of 2-(2-oxoethenyl)benzoyl chloride (CID 125476059) is 2-(2-oxoethenyl)benzoyl chloride.
What is the SMILES notation for 2-(2-oxoethenyl)benzoyl chloride?
The canonical SMILES for 2-(2-oxoethenyl)benzoyl chloride is O=C=Cc1ccccc1C(=O)Cl.
What is the InChIKey of 2-(2-oxoethenyl)benzoyl chloride?
The InChIKey is HJXMFRGUNFXJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2/c10-9(12)8-4-2-1-3-7(8)5-6-11/h1-5H.
What are the key properties of 2-(2-oxoethenyl)benzoyl chloride?
2-(2-oxoethenyl)benzoyl chloride has a molecular weight of 180.59 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoethenyl)benzoyl chloride is sourced from PubChem (CID 125476059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).