2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one

C14H16Cl2O — CID 65316741

IUPAC2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H16Cl2O/c1-9-2-5-14(17)11(6-9)7-10-8-12(15)3-4-13(10)16/h3-4,8-9,11H,2,5-7H2,1H3
InChIKeySJAORCVHCBJISS-UHFFFAOYSA-N
MW271.19 g/mol
LogP4.54
Rot. Bonds2

About 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one

2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one (PubChem CID 65316741) has the molecular formula C14H16Cl2O and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one
PubChem CID65316741
Molecular FormulaC14H16Cl2O
Molecular Weight271.19 g/mol
Exact Mass270.06
IUPAC Name2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H16Cl2O/c1-9-2-5-14(17)11(6-9)7-10-8-12(15)3-4-13(10)16/h3-4,8-9,11H,2,5-7H2,1H3
InChIKeySJAORCVHCBJISS-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one 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-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one (CID 65316741) is 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one is CC1CCC(=O)C(Cc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one?
The InChIKey is SJAORCVHCBJISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O/c1-9-2-5-14(17)11(6-9)7-10-8-12(15)3-4-13(10)16/h3-4,8-9,11H,2,5-7H2,1H3.
What are the key properties of 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one?
2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one has a molecular weight of 271.19 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 65316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).