3-cyano-5-hydroxy-4-methoxybenzoic acid

C9H7NO4 — CID 12928017

IUPAC3-cyano-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1C#N
InChIInChI=1S/C9H7NO4/c1-14-8-6(4-10)2-5(9(12)13)3-7(8)11/h2-3,11H,1H3,(H,12,13)
InChIKeyOAVDWAYIRGAPCO-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.97
Rot. Bonds2

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

3-cyano-5-hydroxy-4-methoxybenzoic acid (PubChem CID 12928017) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-cyano-5-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-cyano-5-hydroxy-4-methoxybenzoic acid
PubChem CID12928017
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name3-cyano-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1C#N
InChIInChI=1S/C9H7NO4/c1-14-8-6(4-10)2-5(9(12)13)3-7(8)11/h2-3,11H,1H3,(H,12,13)
InChIKeyOAVDWAYIRGAPCO-UHFFFAOYSA-N
XLogP0.97
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 3-cyano-5-hydroxy-4-methoxybenzoic acid (CID 12928017) is 3-cyano-5-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-cyano-5-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 3-cyano-5-hydroxy-4-methoxybenzoic acid is COc1c(O)cc(C(=O)O)cc1C#N.
What is the InChIKey of 3-cyano-5-hydroxy-4-methoxybenzoic acid?
The InChIKey is OAVDWAYIRGAPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-14-8-6(4-10)2-5(9(12)13)3-7(8)11/h2-3,11H,1H3,(H,12,13).
What are the key properties of 3-cyano-5-hydroxy-4-methoxybenzoic acid?
3-cyano-5-hydroxy-4-methoxybenzoic acid has a molecular weight of 193.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 12928017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).