methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate

C12H12ClNO2 — CID 131372810

IUPACmethyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)c(C#N)cc1C
InChIInChI=1S/C12H12ClNO2/c1-8-3-11(7-14)10(6-13)4-9(8)5-12(15)16-2/h3-4H,5-6H2,1-2H3
InChIKeyWPVFCYUPANICLK-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate

methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate (PubChem CID 131372810) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
PubChem CID131372810
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)c(C#N)cc1C
InChIInChI=1S/C12H12ClNO2/c1-8-3-11(7-14)10(6-13)4-9(8)5-12(15)16-2/h3-4H,5-6H2,1-2H3
InChIKeyWPVFCYUPANICLK-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 2-[2-(chloromethyl)-5-cyano-4-fluorophenyl]acetate
CID 131413132
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
CID 131273051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate?
The IUPAC name of methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate (CID 131372810) is methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate?
The canonical SMILES for methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate is COC(=O)Cc1cc(CCl)c(C#N)cc1C.
What is the InChIKey of methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate?
The InChIKey is WPVFCYUPANICLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-8-3-11(7-14)10(6-13)4-9(8)5-12(15)16-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate?
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate has a molecular weight of 237.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate is sourced from PubChem (CID 131372810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).