methyl 3-cyano-4-methylbenzoate

C10H9NO2 — CID 11819538

IUPACmethyl 3-cyano-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1
InChIInChI=1S/C10H9NO2/c1-7-3-4-8(10(12)13-2)5-9(7)6-11/h3-5H,1-2H3
InChIKeyQMGIAFDCHWFQKS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.65
Rot. Bonds1

About methyl 3-cyano-4-methylbenzoate

methyl 3-cyano-4-methylbenzoate (PubChem CID 11819538) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 3-cyano-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-methylbenzoate
PubChem CID11819538
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 3-cyano-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1
InChIInChI=1S/C10H9NO2/c1-7-3-4-8(10(12)13-2)5-9(7)6-11/h3-5H,1-2H3
InChIKeyQMGIAFDCHWFQKS-UHFFFAOYSA-N
XLogP1.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-cyano-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-methylbenzoate?
The IUPAC name of methyl 3-cyano-4-methylbenzoate (CID 11819538) is methyl 3-cyano-4-methylbenzoate.
What is the SMILES notation for methyl 3-cyano-4-methylbenzoate?
The canonical SMILES for methyl 3-cyano-4-methylbenzoate is COC(=O)c1ccc(C)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-4-methylbenzoate?
The InChIKey is QMGIAFDCHWFQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-3-4-8(10(12)13-2)5-9(7)6-11/h3-5H,1-2H3.
What are the key properties of methyl 3-cyano-4-methylbenzoate?
methyl 3-cyano-4-methylbenzoate has a molecular weight of 175.19 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-methylbenzoate is sourced from PubChem (CID 11819538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).