3-(cyanoamino)benzoic acid

C8H6N2O2 — CID 506070

IUPAC3-(cyanoamino)benzoic acid
SMILESN#CNc1cccc(C(=O)O)c1
InChIInChI=1S/C8H6N2O2/c9-5-10-7-3-1-2-6(4-7)8(11)12/h1-4,10H,(H,11,12)
InChIKeyYPROJFJRZCMMAW-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.28
Rot. Bonds2

About 3-(cyanoamino)benzoic acid

3-(cyanoamino)benzoic acid (PubChem CID 506070) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 3-(cyanoamino)benzoic acid.

Molecular Properties

Compound Name3-(cyanoamino)benzoic acid
PubChem CID506070
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name3-(cyanoamino)benzoic acid
SMILESN#CNc1cccc(C(=O)O)c1
InChIInChI=1S/C8H6N2O2/c9-5-10-7-3-1-2-6(4-7)8(11)12/h1-4,10H,(H,11,12)
InChIKeyYPROJFJRZCMMAW-UHFFFAOYSA-N
XLogP1.28
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanoamino)benzoic acid?
The IUPAC name of 3-(cyanoamino)benzoic acid (CID 506070) is 3-(cyanoamino)benzoic acid.
What is the SMILES notation for 3-(cyanoamino)benzoic acid?
The canonical SMILES for 3-(cyanoamino)benzoic acid is N#CNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(cyanoamino)benzoic acid?
The InChIKey is YPROJFJRZCMMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-5-10-7-3-1-2-6(4-7)8(11)12/h1-4,10H,(H,11,12).
What are the key properties of 3-(cyanoamino)benzoic acid?
3-(cyanoamino)benzoic acid has a molecular weight of 162.15 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanoamino)benzoic acid is sourced from PubChem (CID 506070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).