3,4-diamino-5-cyanobenzoic acid

C8H7N3O2 — CID 131052899

IUPAC3,4-diamino-5-cyanobenzoic acid
SMILESN#Cc1cc(C(=O)O)cc(N)c1N
InChIInChI=1S/C8H7N3O2/c9-3-5-1-4(8(12)13)2-6(10)7(5)11/h1-2H,10-11H2,(H,12,13)
InChIKeyPCIRTYHMCIZYBR-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.42
Rot. Bonds1

About 3,4-diamino-5-cyanobenzoic acid

3,4-diamino-5-cyanobenzoic acid (PubChem CID 131052899) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3,4-diamino-5-cyanobenzoic acid.

Molecular Properties

Compound Name3,4-diamino-5-cyanobenzoic acid
PubChem CID131052899
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name3,4-diamino-5-cyanobenzoic acid
SMILESN#Cc1cc(C(=O)O)cc(N)c1N
InChIInChI=1S/C8H7N3O2/c9-3-5-1-4(8(12)13)2-6(10)7(5)11/h1-2H,10-11H2,(H,12,13)
InChIKeyPCIRTYHMCIZYBR-UHFFFAOYSA-N
XLogP0.42
TPSA113.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6-cyanopyridine-3-carboxylic acid
CID 130777741
2-amino-5-chloro-3-cyanobenzoic acid
CID 72545064
3-cyano-4,5-difluorobenzoic acid
CID 105440371
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
4,5,8-tricyanonaphthalene-2-carboxylic acid
CID 139969732
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614
4-cyanonaphthalene-2,6-dicarboxylic acid
CID 132573257
5-amino-4-chloro-2-cyanobenzoic acid
CID 171018667
5-amino-2-cyano-4-fluorobenzoic acid
CID 21266837
4-amino-3,5-dihydroxybenzoic acid
CID 51346171
3-cyano-4-methylbenzoic acid
CID 10012188
2-(2-amino-3-cyano-5-fluorophenyl)acetic acid
CID 171011172

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-5-cyanobenzoic acid?
The IUPAC name of 3,4-diamino-5-cyanobenzoic acid (CID 131052899) is 3,4-diamino-5-cyanobenzoic acid.
What is the SMILES notation for 3,4-diamino-5-cyanobenzoic acid?
The canonical SMILES for 3,4-diamino-5-cyanobenzoic acid is N#Cc1cc(C(=O)O)cc(N)c1N.
What is the InChIKey of 3,4-diamino-5-cyanobenzoic acid?
The InChIKey is PCIRTYHMCIZYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-3-5-1-4(8(12)13)2-6(10)7(5)11/h1-2H,10-11H2,(H,12,13).
What are the key properties of 3,4-diamino-5-cyanobenzoic acid?
3,4-diamino-5-cyanobenzoic acid has a molecular weight of 177.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-5-cyanobenzoic acid is sourced from PubChem (CID 131052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).