methyl 2-(chloromethyl)-3,6-dimethylbenzoate

C11H13ClO2 — CID 171019324

IUPACmethyl 2-(chloromethyl)-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)ccc(C)c1CCl
InChIInChI=1S/C11H13ClO2/c1-7-4-5-8(2)10(9(7)6-12)11(13)14-3/h4-5H,6H2,1-3H3
InChIKeyJGYTUSPFNLDLHN-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.83
Rot. Bonds2

About methyl 2-(chloromethyl)-3,6-dimethylbenzoate

methyl 2-(chloromethyl)-3,6-dimethylbenzoate (PubChem CID 171019324) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3,6-dimethylbenzoate
PubChem CID171019324
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-(chloromethyl)-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)ccc(C)c1CCl
InChIInChI=1S/C11H13ClO2/c1-7-4-5-8(2)10(9(7)6-12)11(13)14-3/h4-5H,6H2,1-3H3
InChIKeyJGYTUSPFNLDLHN-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.83
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

2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
CID 134633955
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
CID 171022992
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3,6-dimethylbenzoate?
The IUPAC name of methyl 2-(chloromethyl)-3,6-dimethylbenzoate (CID 171019324) is methyl 2-(chloromethyl)-3,6-dimethylbenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-3,6-dimethylbenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-3,6-dimethylbenzoate is COC(=O)c1c(C)ccc(C)c1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-3,6-dimethylbenzoate?
The InChIKey is JGYTUSPFNLDLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-4-5-8(2)10(9(7)6-12)11(13)14-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-(chloromethyl)-3,6-dimethylbenzoate?
methyl 2-(chloromethyl)-3,6-dimethylbenzoate has a molecular weight of 212.68 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3,6-dimethylbenzoate is sourced from PubChem (CID 171019324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).