4-[amino(nitro)amino]benzoic acid

C7H7N3O4 — CID 169444625

IUPAC4-[amino(nitro)amino]benzoic acid
SMILESNN(c1ccc(C(=O)O)cc1)[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c8-9(10(13)14)6-3-1-5(2-4-6)7(11)12/h1-4H,8H2,(H,11,12)
InChIKeyQTTWGIBOZCLICK-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.26
Rot. Bonds3

About 4-[amino(nitro)amino]benzoic acid

4-[amino(nitro)amino]benzoic acid (PubChem CID 169444625) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 4-[amino(nitro)amino]benzoic acid.

Molecular Properties

Compound Name4-[amino(nitro)amino]benzoic acid
PubChem CID169444625
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name4-[amino(nitro)amino]benzoic acid
SMILESNN(c1ccc(C(=O)O)cc1)[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c8-9(10(13)14)6-3-1-5(2-4-6)7(11)12/h1-4H,8H2,(H,11,12)
InChIKeyQTTWGIBOZCLICK-UHFFFAOYSA-N
XLogP0.26
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
terephthalic acid
CID 160582437
sodium;benzoic acid;nitrate
CID 157126281
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-[amino-[(Z)-2-aminoethenyl]amino]benzoic acid
CID 145139232
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[carbamoyl(sulfanyl)amino]benzoic acid
CID 57145300
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 4-[amino(nitro)amino]benzoic acid?
The IUPAC name of 4-[amino(nitro)amino]benzoic acid (CID 169444625) is 4-[amino(nitro)amino]benzoic acid.
What is the SMILES notation for 4-[amino(nitro)amino]benzoic acid?
The canonical SMILES for 4-[amino(nitro)amino]benzoic acid is NN(c1ccc(C(=O)O)cc1)[N+](=O)[O-].
What is the InChIKey of 4-[amino(nitro)amino]benzoic acid?
The InChIKey is QTTWGIBOZCLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c8-9(10(13)14)6-3-1-5(2-4-6)7(11)12/h1-4H,8H2,(H,11,12).
What are the key properties of 4-[amino(nitro)amino]benzoic acid?
4-[amino(nitro)amino]benzoic acid has a molecular weight of 197.15 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(nitro)amino]benzoic acid is sourced from PubChem (CID 169444625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).