2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one

C11H12Cl2O2 — CID 82118567

IUPAC2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one
SMILESCOc1ccc(C)cc1C(=O)C(Cl)CCl
InChIInChI=1S/C11H12Cl2O2/c1-7-3-4-10(15-2)8(5-7)11(14)9(13)6-12/h3-5,9H,6H2,1-2H3
InChIKeySQOMHASVLAIQGT-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.03
Rot. Bonds4

About 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one

2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one (PubChem CID 82118567) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one
PubChem CID82118567
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one
SMILESCOc1ccc(C)cc1C(=O)C(Cl)CCl
InChIInChI=1S/C11H12Cl2O2/c1-7-3-4-10(15-2)8(5-7)11(14)9(13)6-12/h3-5,9H,6H2,1-2H3
InChIKeySQOMHASVLAIQGT-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
2-hydroxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 103452969
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816
2-methoxy-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 116708118
4-methoxy-1-(2-methoxy-5-methylphenyl)-2-methylbutan-1-one
CID 115807525
2-methoxy-1-(2-methoxy-5-methylphenyl)-3,3-dimethylbutan-1-one
CID 116709606
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-bromo-3-chloro-1-(5-fluoro-2-methoxyphenyl)propan-1-one
CID 82124582
6-amino-1-(2-methoxy-5-methylphenyl)-2-methylheptan-1-one
CID 116574340
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one?
The IUPAC name of 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one (CID 82118567) is 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one.
What is the SMILES notation for 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one?
The canonical SMILES for 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one is COc1ccc(C)cc1C(=O)C(Cl)CCl.
What is the InChIKey of 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one?
The InChIKey is SQOMHASVLAIQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-7-3-4-10(15-2)8(5-7)11(14)9(13)6-12/h3-5,9H,6H2,1-2H3.
What are the key properties of 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one?
2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one has a molecular weight of 247.12 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one is sourced from PubChem (CID 82118567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).