2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride

C10H6Cl2O2 — CID 131850144

IUPAC2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride
SMILESO=C(Cl)/C=C/c1ccccc1C(=O)Cl
InChIInChI=1S/C10H6Cl2O2/c11-9(13)6-5-7-3-1-2-4-8(7)10(12)14/h1-6H/b6-5+
InChIKeyIAQFPUAKEWMNOK-AATRIKPKSA-N
MW229.06 g/mol
LogP2.84
Rot. Bonds3

About 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride

2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride (PubChem CID 131850144) has the molecular formula C10H6Cl2O2 and a molecular weight of 229.06 g/mol. Its IUPAC name is 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride.

Molecular Properties

Compound Name2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride
PubChem CID131850144
Molecular FormulaC10H6Cl2O2
Molecular Weight229.06 g/mol
Exact Mass227.97
IUPAC Name2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride
SMILESO=C(Cl)/C=C/c1ccccc1C(=O)Cl
InChIInChI=1S/C10H6Cl2O2/c11-9(13)6-5-7-3-1-2-4-8(7)10(12)14/h1-6H/b6-5+
InChIKeyIAQFPUAKEWMNOK-AATRIKPKSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride?
The IUPAC name of 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride (CID 131850144) is 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride.
What is the SMILES notation for 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride?
The canonical SMILES for 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride is O=C(Cl)/C=C/c1ccccc1C(=O)Cl.
What is the InChIKey of 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride?
The InChIKey is IAQFPUAKEWMNOK-AATRIKPKSA-N. The full InChI is InChI=1S/C10H6Cl2O2/c11-9(13)6-5-7-3-1-2-4-8(7)10(12)14/h1-6H/b6-5+.
What are the key properties of 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride?
2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride has a molecular weight of 229.06 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride is sourced from PubChem (CID 131850144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).