2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride

C13H13ClO — CID 139637423

IUPAC2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride
SMILESCc1ccc(C2C=CCC2C(=O)Cl)cc1
InChIInChI=1S/C13H13ClO/c1-9-5-7-10(8-6-9)11-3-2-4-12(11)13(14)15/h2-3,5-8,11-12H,4H2,1H3
InChIKeyBMZOIGFAZSJVKS-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.42
Rot. Bonds2

About 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride

2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride (PubChem CID 139637423) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride.

Molecular Properties

Compound Name2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride
PubChem CID139637423
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride
SMILESCc1ccc(C2C=CCC2C(=O)Cl)cc1
InChIInChI=1S/C13H13ClO/c1-9-5-7-10(8-6-9)11-3-2-4-12(11)13(14)15/h2-3,5-8,11-12H,4H2,1H3
InChIKeyBMZOIGFAZSJVKS-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
1-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]ethanone
CID 39057983
cis-(1R,2R)-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 45083364
4-tert-butyl-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 81020836
1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one
CID 102335441
(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 126191302
ethane;2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 142479351
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567
6-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 154129475
1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767376

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride?
The IUPAC name of 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride (CID 139637423) is 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride.
What is the SMILES notation for 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride?
The canonical SMILES for 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride is Cc1ccc(C2C=CCC2C(=O)Cl)cc1.
What is the InChIKey of 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride?
The InChIKey is BMZOIGFAZSJVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO/c1-9-5-7-10(8-6-9)11-3-2-4-12(11)13(14)15/h2-3,5-8,11-12H,4H2,1H3.
What are the key properties of 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride?
2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride has a molecular weight of 220.70 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride is sourced from PubChem (CID 139637423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).