3-cyano-4-ethyl-5-methoxybenzoic acid

C11H11NO3 — CID 131530271

IUPAC3-cyano-4-ethyl-5-methoxybenzoic acid
SMILESCCc1c(C#N)cc(C(=O)O)cc1OC
InChIInChI=1S/C11H11NO3/c1-3-9-8(6-12)4-7(11(13)14)5-10(9)15-2/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyRSFUNQSDZRDATI-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.83
Rot. Bonds3

About 3-cyano-4-ethyl-5-methoxybenzoic acid

3-cyano-4-ethyl-5-methoxybenzoic acid (PubChem CID 131530271) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-cyano-4-ethyl-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-cyano-4-ethyl-5-methoxybenzoic acid
PubChem CID131530271
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-cyano-4-ethyl-5-methoxybenzoic acid
SMILESCCc1c(C#N)cc(C(=O)O)cc1OC
InChIInChI=1S/C11H11NO3/c1-3-9-8(6-12)4-7(11(13)14)5-10(9)15-2/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyRSFUNQSDZRDATI-UHFFFAOYSA-N
XLogP1.83
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-ethyl-5-methoxybenzoic acid?
The IUPAC name of 3-cyano-4-ethyl-5-methoxybenzoic acid (CID 131530271) is 3-cyano-4-ethyl-5-methoxybenzoic acid.
What is the SMILES notation for 3-cyano-4-ethyl-5-methoxybenzoic acid?
The canonical SMILES for 3-cyano-4-ethyl-5-methoxybenzoic acid is CCc1c(C#N)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-cyano-4-ethyl-5-methoxybenzoic acid?
The InChIKey is RSFUNQSDZRDATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-9-8(6-12)4-7(11(13)14)5-10(9)15-2/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-cyano-4-ethyl-5-methoxybenzoic acid?
3-cyano-4-ethyl-5-methoxybenzoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-ethyl-5-methoxybenzoic acid is sourced from PubChem (CID 131530271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).