methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate

C11H11ClO3 — CID 171021659

IUPACmethyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate
SMILESCOC(=O)Cc1c(C)cc(C=O)cc1Cl
InChIInChI=1S/C11H11ClO3/c1-7-3-8(6-13)4-10(12)9(7)5-11(14)15-2/h3-4,6H,5H2,1-2H3
InChIKeyDNAWLBIRGDXRHY-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate

methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate (PubChem CID 171021659) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate
PubChem CID171021659
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate
SMILESCOC(=O)Cc1c(C)cc(C=O)cc1Cl
InChIInChI=1S/C11H11ClO3/c1-7-3-8(6-13)4-10(12)9(7)5-11(14)15-2/h3-4,6H,5H2,1-2H3
InChIKeyDNAWLBIRGDXRHY-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'}

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Related Compounds

ethyl 2-(2,6-dichloro-4-formylphenyl)acetate
CID 171006294
methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate
CID 171015797
methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate
CID 171022124
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-(2-amino-4,6-dichlorophenyl)acetate
CID 131482461
ethyl 2-(4-amino-2-chloro-6-methylphenyl)acetate
CID 171021330
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
methyl 2-(2-ethyl-6-methyl-4-prop-1-enylphenyl)acetate
CID 167286299
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
ethyl 2-(2,3-dichloro-5-formylphenyl)acetate
CID 171006430
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate?
The IUPAC name of methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate (CID 171021659) is methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate?
The canonical SMILES for methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate is COC(=O)Cc1c(C)cc(C=O)cc1Cl.
What is the InChIKey of methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate?
The InChIKey is DNAWLBIRGDXRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7-3-8(6-13)4-10(12)9(7)5-11(14)15-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate?
methyl 2-(2-chloro-4-formyl-6-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-(2-chloro-4-formyl-6-methylphenyl)acetate is sourced from PubChem (CID 171021659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).