2-[carboxy(cyano)amino]benzoic acid

C9H6N2O4 — CID 140504117

IUPAC2-[carboxy(cyano)amino]benzoic acid
SMILESN#CN(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C9H6N2O4/c10-5-11(9(14)15)7-4-2-1-3-6(7)8(12)13/h1-4H,(H,12,13)(H,14,15)
InChIKeyVZONVUIEMKDVTB-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.35
Rot. Bonds2

About 2-[carboxy(cyano)amino]benzoic acid

2-[carboxy(cyano)amino]benzoic acid (PubChem CID 140504117) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 2-[carboxy(cyano)amino]benzoic acid.

Molecular Properties

Compound Name2-[carboxy(cyano)amino]benzoic acid
PubChem CID140504117
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name2-[carboxy(cyano)amino]benzoic acid
SMILESN#CN(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C9H6N2O4/c10-5-11(9(14)15)7-4-2-1-3-6(7)8(12)13/h1-4H,(H,12,13)(H,14,15)
InChIKeyVZONVUIEMKDVTB-UHFFFAOYSA-N
XLogP1.35
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.35
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 2-[carboxy(cyano)amino]benzoic acid?
The IUPAC name of 2-[carboxy(cyano)amino]benzoic acid (CID 140504117) is 2-[carboxy(cyano)amino]benzoic acid.
What is the SMILES notation for 2-[carboxy(cyano)amino]benzoic acid?
The canonical SMILES for 2-[carboxy(cyano)amino]benzoic acid is N#CN(C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[carboxy(cyano)amino]benzoic acid?
The InChIKey is VZONVUIEMKDVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c10-5-11(9(14)15)7-4-2-1-3-6(7)8(12)13/h1-4H,(H,12,13)(H,14,15).
What are the key properties of 2-[carboxy(cyano)amino]benzoic acid?
2-[carboxy(cyano)amino]benzoic acid has a molecular weight of 206.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(cyano)amino]benzoic acid is sourced from PubChem (CID 140504117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).