methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate

C11H11ClO3 — CID 171022124

IUPACmethyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate
SMILESCOC(=O)Cc1c(Cl)ccc(C)c1C=O
InChIInChI=1S/C11H11ClO3/c1-7-3-4-10(12)8(9(7)6-13)5-11(14)15-2/h3-4,6H,5H2,1-2H3
InChIKeyZOAGJYXUBAPLTM-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate

methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate (PubChem CID 171022124) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate
PubChem CID171022124
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate
SMILESCOC(=O)Cc1c(Cl)ccc(C)c1C=O
InChIInChI=1S/C11H11ClO3/c1-7-3-4-10(12)8(9(7)6-13)5-11(14)15-2/h3-4,6H,5H2,1-2H3
InChIKeyZOAGJYXUBAPLTM-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
methyl 2-(2-formyl-3,4-dimethylphenyl)acetate
CID 171024356
methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate
CID 171021659
methyl 2-(2-chloro-4-methyl-3-pyridinyl)acetate
CID 129318972
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-(2,3-dichloro-6-hydroxyphenyl)acetate
CID 130864862
methyl 2-(5-chloro-2-formyl-4-methylphenyl)acetate
CID 171021917
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate
CID 131434355
methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-[6-chloro-3-fluoro-2-(trifluoromethyl)phenyl]acetate
CID 171030086

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate?
The IUPAC name of methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate (CID 171022124) is methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate?
The canonical SMILES for methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate is COC(=O)Cc1c(Cl)ccc(C)c1C=O.
What is the InChIKey of methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate?
The InChIKey is ZOAGJYXUBAPLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7-3-4-10(12)8(9(7)6-13)5-11(14)15-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate?
methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate has a molecular weight of 226.66 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate is sourced from PubChem (CID 171022124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).