3-cyanobenzoic acid

C8H5NO2 — CID 15875

IUPAC3-cyanobenzoic acid
SMILESN#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKeyGYLKKXHEIIFTJH-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.26
Rot. Bonds1

About 3-cyanobenzoic acid

3-cyanobenzoic acid (PubChem CID 15875) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-cyanobenzoic acid.

Molecular Properties

Compound Name3-cyanobenzoic acid
PubChem CID15875
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name3-cyanobenzoic acid
SMILESN#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKeyGYLKKXHEIIFTJH-UHFFFAOYSA-N
XLogP1.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzoic acid?
The IUPAC name of 3-cyanobenzoic acid (CID 15875) is 3-cyanobenzoic acid.
What is the SMILES notation for 3-cyanobenzoic acid?
The canonical SMILES for 3-cyanobenzoic acid is N#Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-cyanobenzoic acid?
The InChIKey is GYLKKXHEIIFTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11).
What are the key properties of 3-cyanobenzoic acid?
3-cyanobenzoic acid has a molecular weight of 147.13 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzoic acid is sourced from PubChem (CID 15875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).