2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one

C11H12Cl2O — CID 130822919

IUPAC2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
SMILESCc1ccc(CCl)cc1C(=O)C(C)Cl
InChIInChI=1S/C11H12Cl2O/c1-7-3-4-9(6-12)5-10(7)11(14)8(2)13/h3-5,8H,6H2,1-2H3
InChIKeyYLXDFLICJBVFKS-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.54
Rot. Bonds3

About 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one

2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one (PubChem CID 130822919) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
PubChem CID130822919
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
SMILESCc1ccc(CCl)cc1C(=O)C(C)Cl
InChIInChI=1S/C11H12Cl2O/c1-7-3-4-9(6-12)5-10(7)11(14)8(2)13/h3-5,8H,6H2,1-2H3
InChIKeyYLXDFLICJBVFKS-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one (CID 130822919) is 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one is Cc1ccc(CCl)cc1C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one?
The InChIKey is YLXDFLICJBVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7-3-4-9(6-12)5-10(7)11(14)8(2)13/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one?
2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one has a molecular weight of 231.12 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one is sourced from PubChem (CID 130822919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).