methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate

C10H7Cl2NO2 — CID 131265774

IUPACmethyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
SMILESCOC(=O)c1c(Cl)cc(CCl)cc1C#N
InChIInChI=1S/C10H7Cl2NO2/c1-15-10(14)9-7(5-13)2-6(4-11)3-8(9)12/h2-3H,4H2,1H3
InChIKeyCBDLLSHTDABDQY-UHFFFAOYSA-N
MW244.08 g/mol
LogP2.74
Rot. Bonds2

About methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate

methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate (PubChem CID 131265774) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
PubChem CID131265774
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Namemethyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
SMILESCOC(=O)c1c(Cl)cc(CCl)cc1C#N
InChIInChI=1S/C10H7Cl2NO2/c1-15-10(14)9-7(5-13)2-6(4-11)3-8(9)12/h2-3H,4H2,1H3
InChIKeyCBDLLSHTDABDQY-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
CID 131305909
methyl 4-(chloromethyl)-2-cyano-6-methoxybenzoate
CID 131373851
methyl 2,6-dichloro-4-(hydroxymethyl)benzoate
CID 66712920
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid
CID 131137962
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate?
The IUPAC name of methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate (CID 131265774) is methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate.
What is the SMILES notation for methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate?
The canonical SMILES for methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate is COC(=O)c1c(Cl)cc(CCl)cc1C#N.
What is the InChIKey of methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate?
The InChIKey is CBDLLSHTDABDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c1-15-10(14)9-7(5-13)2-6(4-11)3-8(9)12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate?
methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate has a molecular weight of 244.08 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate is sourced from PubChem (CID 131265774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).