3-[(6-cyano-3-pyridinyl)amino]benzoic acid

C13H9N3O2 — CID 113320464

IUPAC3-[(6-cyano-3-pyridinyl)amino]benzoic acid
SMILESN#Cc1ccc(Nc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C13H9N3O2/c14-7-11-4-5-12(8-15-11)16-10-3-1-2-9(6-10)13(17)18/h1-6,8,16H,(H,17,18)
InChIKeyIXCCHBLOVJJNCC-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.40
Rot. Bonds3

About 3-[(6-cyano-3-pyridinyl)amino]benzoic acid

3-[(6-cyano-3-pyridinyl)amino]benzoic acid (PubChem CID 113320464) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[(6-cyano-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-cyano-3-pyridinyl)amino]benzoic acid
PubChem CID113320464
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name3-[(6-cyano-3-pyridinyl)amino]benzoic acid
SMILESN#Cc1ccc(Nc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C13H9N3O2/c14-7-11-4-5-12(8-15-11)16-10-3-1-2-9(6-10)13(17)18/h1-6,8,16H,(H,17,18)
InChIKeyIXCCHBLOVJJNCC-UHFFFAOYSA-N
XLogP2.40
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-cyano-3-pyridinyl)sulfonylamino]benzoic acid
CID 115602113
5-(3,4-dichloroanilino)pyridine-2-carbonitrile
CID 113320534
3-(4-acetylanilino)benzoic acid
CID 11184397
3-(1H-pyrazol-4-ylamino)benzoic acid
CID 115022807
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
N-(6-cyano-3-pyridinyl)acetamide
CID 59578592
3-[(4-cyano-3-nitro-2-pyridinyl)amino]benzoic acid
CID 82793406
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588
3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 71538731
5-(3,5-dimethoxyanilino)pyridine-2-carbonitrile
CID 115487418
3-[(2-carbamoyl-4-pyridinyl)amino]benzoic acid
CID 43517510

Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyano-3-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-[(6-cyano-3-pyridinyl)amino]benzoic acid (CID 113320464) is 3-[(6-cyano-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-cyano-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-[(6-cyano-3-pyridinyl)amino]benzoic acid is N#Cc1ccc(Nc2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[(6-cyano-3-pyridinyl)amino]benzoic acid?
The InChIKey is IXCCHBLOVJJNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c14-7-11-4-5-12(8-15-11)16-10-3-1-2-9(6-10)13(17)18/h1-6,8,16H,(H,17,18).
What are the key properties of 3-[(6-cyano-3-pyridinyl)amino]benzoic acid?
3-[(6-cyano-3-pyridinyl)amino]benzoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyano-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 113320464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).