3-amino-4-isocyanobenzoic acid

C8H6N2O2 — CID 59444831

IUPAC3-amino-4-isocyanobenzoic acid
SMILES[C-]#[N+]c1ccc(C(=O)O)cc1N
InChIInChI=1S/C8H6N2O2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4H,9H2,(H,11,12)
InChIKeyKCWZPVLEFWYFGS-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.52
Rot. Bonds1

About 3-amino-4-isocyanobenzoic acid

3-amino-4-isocyanobenzoic acid (PubChem CID 59444831) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 3-amino-4-isocyanobenzoic acid.

Molecular Properties

Compound Name3-amino-4-isocyanobenzoic acid
PubChem CID59444831
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name3-amino-4-isocyanobenzoic acid
SMILES[C-]#[N+]c1ccc(C(=O)O)cc1N
InChIInChI=1S/C8H6N2O2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4H,9H2,(H,11,12)
InChIKeyKCWZPVLEFWYFGS-UHFFFAOYSA-N
XLogP1.52
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-isocyanobenzoic acid
CID 59847705
3-amino-4-hydroxybenzoic acid
CID 161134080
tris(2-aminoterephthalic acid);iron
CID 146020005
sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide
CID 161106922
3-amino-4-(iodomethyl)benzoic acid
CID 91883414
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
4-(2-fluorophenyl)-3-isocyanobenzoic acid
CID 59781677
3-isocyanobenzoic acid
CID 20667055
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
3-amino-4-formyloxybenzoic acid
CID 58574302
3,4-bis(sulfanyl)benzoic acid
CID 46916122
oxophosphane;terephthalic acid
CID 175391404

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-isocyanobenzoic acid?
The IUPAC name of 3-amino-4-isocyanobenzoic acid (CID 59444831) is 3-amino-4-isocyanobenzoic acid.
What is the SMILES notation for 3-amino-4-isocyanobenzoic acid?
The canonical SMILES for 3-amino-4-isocyanobenzoic acid is [C-]#[N+]c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-isocyanobenzoic acid?
The InChIKey is KCWZPVLEFWYFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4H,9H2,(H,11,12).
What are the key properties of 3-amino-4-isocyanobenzoic acid?
3-amino-4-isocyanobenzoic acid has a molecular weight of 162.15 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-isocyanobenzoic acid is sourced from PubChem (CID 59444831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).