methyl 4-cyano-2-methylbenzoate

C10H9NO2 — CID 18766060

IUPACmethyl 4-cyano-2-methylbenzoate
SMILESCOC(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C10H9NO2/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5H,1-2H3
InChIKeyPDQNYPAJSAVURS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.65
Rot. Bonds1

About methyl 4-cyano-2-methylbenzoate

methyl 4-cyano-2-methylbenzoate (PubChem CID 18766060) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 4-cyano-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methylbenzoate
PubChem CID18766060
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 4-cyano-2-methylbenzoate
SMILESCOC(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C10H9NO2/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5H,1-2H3
InChIKeyPDQNYPAJSAVURS-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methylbenzoate?
The IUPAC name of methyl 4-cyano-2-methylbenzoate (CID 18766060) is methyl 4-cyano-2-methylbenzoate.
What is the SMILES notation for methyl 4-cyano-2-methylbenzoate?
The canonical SMILES for methyl 4-cyano-2-methylbenzoate is COC(=O)c1ccc(C#N)cc1C.
What is the InChIKey of methyl 4-cyano-2-methylbenzoate?
The InChIKey is PDQNYPAJSAVURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5H,1-2H3.
What are the key properties of methyl 4-cyano-2-methylbenzoate?
methyl 4-cyano-2-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 4-cyano-2-methylbenzoate is sourced from PubChem (CID 18766060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).