3-amino-5-(4-cyanophenyl)benzoic acid

C14H10N2O2 — CID 53225074

IUPAC3-amino-5-(4-cyanophenyl)benzoic acid
SMILESN#Cc1ccc(-c2cc(N)cc(C(=O)O)c2)cc1
InChIInChI=1S/C14H10N2O2/c15-8-9-1-3-10(4-2-9)11-5-12(14(17)18)7-13(16)6-11/h1-7H,16H2,(H,17,18)
InChIKeyOJNFOEGUTZHFLC-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.51
Rot. Bonds2

About 3-amino-5-(4-cyanophenyl)benzoic acid

3-amino-5-(4-cyanophenyl)benzoic acid (PubChem CID 53225074) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-amino-5-(4-cyanophenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(4-cyanophenyl)benzoic acid
PubChem CID53225074
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name3-amino-5-(4-cyanophenyl)benzoic acid
SMILESN#Cc1ccc(-c2cc(N)cc(C(=O)O)c2)cc1
InChIInChI=1S/C14H10N2O2/c15-8-9-1-3-10(4-2-9)11-5-12(14(17)18)7-13(16)6-11/h1-7H,16H2,(H,17,18)
InChIKeyOJNFOEGUTZHFLC-UHFFFAOYSA-N
XLogP2.51
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid
CID 53225367
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-(4-cyano-3-hydroxyphenyl)benzene-1,3-dicarboxylic acid
CID 53220200
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
2-amino-5-(4-cyanophenyl)-1H-pyrrole-3-carboxylic acid
CID 141061982
5-(4-cyanophenyl)-2-fluorobenzoic acid
CID 53225083
3-amino-5-(2-fluorophenyl)benzoic acid
CID 53225005

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-cyanophenyl)benzoic acid?
The IUPAC name of 3-amino-5-(4-cyanophenyl)benzoic acid (CID 53225074) is 3-amino-5-(4-cyanophenyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(4-cyanophenyl)benzoic acid?
The canonical SMILES for 3-amino-5-(4-cyanophenyl)benzoic acid is N#Cc1ccc(-c2cc(N)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-amino-5-(4-cyanophenyl)benzoic acid?
The InChIKey is OJNFOEGUTZHFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-8-9-1-3-10(4-2-9)11-5-12(14(17)18)7-13(16)6-11/h1-7H,16H2,(H,17,18).
What are the key properties of 3-amino-5-(4-cyanophenyl)benzoic acid?
3-amino-5-(4-cyanophenyl)benzoic acid has a molecular weight of 238.25 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-cyanophenyl)benzoic acid is sourced from PubChem (CID 53225074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).