2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride

C10H6Cl2O2 — CID 18710423

IUPAC2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride
SMILESCc1ccc(Cl)cc1C(=C=O)C(=O)Cl
InChIInChI=1S/C10H6Cl2O2/c1-6-2-3-7(11)4-8(6)9(5-13)10(12)14/h2-4H,1H3
InChIKeyQVEWVDKLMIDMBB-UHFFFAOYSA-N
MW229.06 g/mol
LogP2.63
Rot. Bonds2

About 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride

2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride (PubChem CID 18710423) has the molecular formula C10H6Cl2O2 and a molecular weight of 229.06 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride
PubChem CID18710423
Molecular FormulaC10H6Cl2O2
Molecular Weight229.06 g/mol
Exact Mass227.97
IUPAC Name2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride
SMILESCc1ccc(Cl)cc1C(=C=O)C(=O)Cl
InChIInChI=1S/C10H6Cl2O2/c1-6-2-3-7(11)4-8(6)9(5-13)10(12)14/h2-4H,1H3
InChIKeyQVEWVDKLMIDMBB-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 52.63
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride (CID 18710423) is 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride is Cc1ccc(Cl)cc1C(=C=O)C(=O)Cl.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride?
The InChIKey is QVEWVDKLMIDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O2/c1-6-2-3-7(11)4-8(6)9(5-13)10(12)14/h2-4H,1H3.
What are the key properties of 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride?
2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride has a molecular weight of 229.06 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride is sourced from PubChem (CID 18710423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).