methyl 2-cyano-3-ethylbenzoate

C11H11NO2 — CID 129259589

IUPACmethyl 2-cyano-3-ethylbenzoate
SMILESCCc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C11H11NO2/c1-3-8-5-4-6-9(10(8)7-12)11(13)14-2/h4-6H,3H2,1-2H3
InChIKeyLMHZQPGJPJPEMN-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-cyano-3-ethylbenzoate

methyl 2-cyano-3-ethylbenzoate (PubChem CID 129259589) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-cyano-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-ethylbenzoate
PubChem CID129259589
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-cyano-3-ethylbenzoate
SMILESCCc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C11H11NO2/c1-3-8-5-4-6-9(10(8)7-12)11(13)14-2/h4-6H,3H2,1-2H3
InChIKeyLMHZQPGJPJPEMN-UHFFFAOYSA-N
XLogP1.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-ethylbenzoate?
The IUPAC name of methyl 2-cyano-3-ethylbenzoate (CID 129259589) is methyl 2-cyano-3-ethylbenzoate.
What is the SMILES notation for methyl 2-cyano-3-ethylbenzoate?
The canonical SMILES for methyl 2-cyano-3-ethylbenzoate is CCc1cccc(C(=O)OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3-ethylbenzoate?
The InChIKey is LMHZQPGJPJPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-8-5-4-6-9(10(8)7-12)11(13)14-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-3-ethylbenzoate?
methyl 2-cyano-3-ethylbenzoate has a molecular weight of 189.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-ethylbenzoate is sourced from PubChem (CID 129259589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).