3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one

C11H12Cl2O — CID 131499240

IUPAC3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
SMILESCc1c(CCl)cccc1C(=O)CCCl
InChIInChI=1S/C11H12Cl2O/c1-8-9(7-13)3-2-4-10(8)11(14)5-6-12/h2-4H,5-7H2,1H3
InChIKeyCNXHZAWLEQPMCF-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.55
Rot. Bonds4

About 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one

3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one (PubChem CID 131499240) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
PubChem CID131499240
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
SMILESCc1c(CCl)cccc1C(=O)CCCl
InChIInChI=1S/C11H12Cl2O/c1-8-9(7-13)3-2-4-10(8)11(14)5-6-12/h2-4H,5-7H2,1H3
InChIKeyCNXHZAWLEQPMCF-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.55
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

ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
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CID 131499236
2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
CID 118802856
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one
CID 91619444
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
1-(2-bromo-3-fluorophenyl)-3-chloropropan-1-one
CID 118841332
1,3-bis(2,3-dimethylphenyl)propan-1-one
CID 24726238
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
4-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275
5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146009070

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one (CID 131499240) is 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one is Cc1c(CCl)cccc1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one?
The InChIKey is CNXHZAWLEQPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-8-9(7-13)3-2-4-10(8)11(14)5-6-12/h2-4H,5-7H2,1H3.
What are the key properties of 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one?
3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one has a molecular weight of 231.12 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one is sourced from PubChem (CID 131499240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).