3-[amino(formyl)amino]benzoic acid

C8H8N2O3 — CID 174600142

IUPAC3-[amino(formyl)amino]benzoic acid
SMILESNN(C=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H8N2O3/c9-10(5-11)7-3-1-2-6(4-7)8(12)13/h1-5H,9H2,(H,12,13)
InChIKeyFLTLOPYMBOPWNT-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.22
Rot. Bonds3

About 3-[amino(formyl)amino]benzoic acid

3-[amino(formyl)amino]benzoic acid (PubChem CID 174600142) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-[amino(formyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[amino(formyl)amino]benzoic acid
PubChem CID174600142
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name3-[amino(formyl)amino]benzoic acid
SMILESNN(C=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H8N2O3/c9-10(5-11)7-3-1-2-6(4-7)8(12)13/h1-5H,9H2,(H,12,13)
InChIKeyFLTLOPYMBOPWNT-UHFFFAOYSA-N
XLogP0.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[amino-[(Z)-prop-1-enyl]amino]benzoic acid
CID 143217809
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
CID 175726263
CID 175726263
3-aminobenzoic acid;azane
CID 159954068
benzene-1,3-dicarboxylic acid;formamide;naphthalene
CID 174570728
4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid
CID 170187308
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147

Frequently Asked Questions

What is the IUPAC name of 3-[amino(formyl)amino]benzoic acid?
The IUPAC name of 3-[amino(formyl)amino]benzoic acid (CID 174600142) is 3-[amino(formyl)amino]benzoic acid.
What is the SMILES notation for 3-[amino(formyl)amino]benzoic acid?
The canonical SMILES for 3-[amino(formyl)amino]benzoic acid is NN(C=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[amino(formyl)amino]benzoic acid?
The InChIKey is FLTLOPYMBOPWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c9-10(5-11)7-3-1-2-6(4-7)8(12)13/h1-5H,9H2,(H,12,13).
What are the key properties of 3-[amino(formyl)amino]benzoic acid?
3-[amino(formyl)amino]benzoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(formyl)amino]benzoic acid is sourced from PubChem (CID 174600142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).