ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate

C12H12ClNO2 — CID 131611889

IUPACethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
SMILESCCOC(=O)c1c(C#N)cc(C)cc1CCl
InChIInChI=1S/C12H12ClNO2/c1-3-16-12(15)11-9(6-13)4-8(2)5-10(11)7-14/h4-5H,3,6H2,1-2H3
InChIKeyOTHPMCDAWBEARF-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.78
Rot. Bonds3

About ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate

ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate (PubChem CID 131611889) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
PubChem CID131611889
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Nameethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
SMILESCCOC(=O)c1c(C#N)cc(C)cc1CCl
InChIInChI=1S/C12H12ClNO2/c1-3-16-12(15)11-9(6-13)4-8(2)5-10(11)7-14/h4-5H,3,6H2,1-2H3
InChIKeyOTHPMCDAWBEARF-UHFFFAOYSA-N
XLogP2.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.78
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 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
ethyl 2-(chloromethyl)-3-cyano-5-methylbenzoate
CID 131611900
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate
CID 131458688
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate (CID 131611889) is ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate is CCOC(=O)c1c(C#N)cc(C)cc1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate?
The InChIKey is OTHPMCDAWBEARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-16-12(15)11-9(6-13)4-8(2)5-10(11)7-14/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate?
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate has a molecular weight of 237.69 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate is sourced from PubChem (CID 131611889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).