3-oxo-2-phenylprop-2-enoyl chloride

C9H5ClO2 — CID 10773734

IUPAC3-oxo-2-phenylprop-2-enoyl chloride
SMILESO=C=C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C9H5ClO2/c10-9(12)8(6-11)7-4-2-1-3-5-7/h1-5H
InChIKeyZEHCNHDIBSTCCY-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.67
Rot. Bonds2

About 3-oxo-2-phenylprop-2-enoyl chloride

3-oxo-2-phenylprop-2-enoyl chloride (PubChem CID 10773734) has the molecular formula C9H5ClO2 and a molecular weight of 180.59 g/mol. Its IUPAC name is 3-oxo-2-phenylprop-2-enoyl chloride.

Molecular Properties

Compound Name3-oxo-2-phenylprop-2-enoyl chloride
PubChem CID10773734
Molecular FormulaC9H5ClO2
Molecular Weight180.59 g/mol
Exact Mass180.00
IUPAC Name3-oxo-2-phenylprop-2-enoyl chloride
SMILESO=C=C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C9H5ClO2/c10-9(12)8(6-11)7-4-2-1-3-5-7/h1-5H
InChIKeyZEHCNHDIBSTCCY-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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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Related Compounds

3-imino-2,3-diphenylprop-1-en-1-one
CID 11447363
benzoyl chloride;selane
CID 174449470
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
2,3-dibenzoylbuta-1,3-diene-1,4-dione
CID 134874664
2,3-dioxo-3-phenylpropanoyl chloride
CID 87558488
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
benzoyl chloride;hydrazine
CID 19933227
N-(4-bromophenyl)-3-oxo-2-phenylprop-2-enamide
CID 176534523
2-phenyl-4-(2-phenylethyl)penta-1,4-diene-1,3,5-trione
CID 141295088
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylbuta-2,3-dien-1-one
CID 44551870
(2-oxo-1-phenylethenyl) hypochlorite
CID 86622261

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenylprop-2-enoyl chloride?
The IUPAC name of 3-oxo-2-phenylprop-2-enoyl chloride (CID 10773734) is 3-oxo-2-phenylprop-2-enoyl chloride.
What is the SMILES notation for 3-oxo-2-phenylprop-2-enoyl chloride?
The canonical SMILES for 3-oxo-2-phenylprop-2-enoyl chloride is O=C=C(C(=O)Cl)c1ccccc1.
What is the InChIKey of 3-oxo-2-phenylprop-2-enoyl chloride?
The InChIKey is ZEHCNHDIBSTCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2/c10-9(12)8(6-11)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 3-oxo-2-phenylprop-2-enoyl chloride?
3-oxo-2-phenylprop-2-enoyl chloride has a molecular weight of 180.59 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenylprop-2-enoyl chloride is sourced from PubChem (CID 10773734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).