2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone

C15H15ClO — CID 68552482

IUPAC2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone
SMILESCC1=C(C)C(Cl)C(CC(=O)c2ccccc2)=C1
InChIInChI=1S/C15H15ClO/c1-10-8-13(15(16)11(10)2)9-14(17)12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyNSDZRYIPBYQXRY-UHFFFAOYSA-N
MW246.74 g/mol
LogP4.14
Rot. Bonds3

About 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone

2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone (PubChem CID 68552482) has the molecular formula C15H15ClO and a molecular weight of 246.74 g/mol. Its IUPAC name is 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone
PubChem CID68552482
Molecular FormulaC15H15ClO
Molecular Weight246.74 g/mol
Exact Mass246.08
IUPAC Name2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone
SMILESCC1=C(C)C(Cl)C(CC(=O)c2ccccc2)=C1
InChIInChI=1S/C15H15ClO/c1-10-8-13(15(16)11(10)2)9-14(17)12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyNSDZRYIPBYQXRY-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone?
The IUPAC name of 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone (CID 68552482) is 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone is CC1=C(C)C(Cl)C(CC(=O)c2ccccc2)=C1.
What is the InChIKey of 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone?
The InChIKey is NSDZRYIPBYQXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO/c1-10-8-13(15(16)11(10)2)9-14(17)12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3.
What are the key properties of 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone?
2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone has a molecular weight of 246.74 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone is sourced from PubChem (CID 68552482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).