methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate

C11H10ClNO2 — CID 131525230

IUPACmethyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
SMILESCOC(=O)c1ccc(CCl)c(C#N)c1C
InChIInChI=1S/C11H10ClNO2/c1-7-9(11(14)15-2)4-3-8(5-12)10(7)6-13/h3-4H,5H2,1-2H3
InChIKeySQIKGGIYDYZYNA-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.39
Rot. Bonds2

About methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate

methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate (PubChem CID 131525230) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
PubChem CID131525230
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
SMILESCOC(=O)c1ccc(CCl)c(C#N)c1C
InChIInChI=1S/C11H10ClNO2/c1-7-9(11(14)15-2)4-3-8(5-12)10(7)6-13/h3-4H,5H2,1-2H3
InChIKeySQIKGGIYDYZYNA-UHFFFAOYSA-N
XLogP2.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.39
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 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651296
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate?
The IUPAC name of methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate (CID 131525230) is methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate.
What is the SMILES notation for methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate?
The canonical SMILES for methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate is COC(=O)c1ccc(CCl)c(C#N)c1C.
What is the InChIKey of methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate?
The InChIKey is SQIKGGIYDYZYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7-9(11(14)15-2)4-3-8(5-12)10(7)6-13/h3-4H,5H2,1-2H3.
What are the key properties of methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate?
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate has a molecular weight of 223.66 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate is sourced from PubChem (CID 131525230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).