2-amino-3-(3-carbamoylanilino)benzoic acid

C14H13N3O3 — CID 107809791

IUPAC2-amino-3-(3-carbamoylanilino)benzoic acid
SMILESNC(=O)c1cccc(Nc2cccc(C(=O)O)c2N)c1
InChIInChI=1S/C14H13N3O3/c15-12-10(14(19)20)5-2-6-11(12)17-9-4-1-3-8(7-9)13(16)18/h1-7,17H,15H2,(H2,16,18)(H,19,20)
InChIKeyAAGMAHHORSPKEV-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.81
Rot. Bonds4

About 2-amino-3-(3-carbamoylanilino)benzoic acid

2-amino-3-(3-carbamoylanilino)benzoic acid (PubChem CID 107809791) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-amino-3-(3-carbamoylanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(3-carbamoylanilino)benzoic acid
PubChem CID107809791
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-amino-3-(3-carbamoylanilino)benzoic acid
SMILESNC(=O)c1cccc(Nc2cccc(C(=O)O)c2N)c1
InChIInChI=1S/C14H13N3O3/c15-12-10(14(19)20)5-2-6-11(12)17-9-4-1-3-8(7-9)13(16)18/h1-7,17H,15H2,(H2,16,18)(H,19,20)
InChIKeyAAGMAHHORSPKEV-UHFFFAOYSA-N
XLogP1.81
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-chloroanilino)benzamide
CID 113332446
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
2-amino-3-(thiophen-3-ylamino)benzoic acid
CID 115546471
2-amino-3-(4-methylsulfanylanilino)benzoic acid
CID 113332415
2-amino-3-(3,4-dimethoxyanilino)benzamide
CID 115544343
3-(4-bromo-2-carbamoylanilino)benzoic acid
CID 114889981
2-amino-3-(4-chloroanilino)benzamide
CID 113332450
2-(3-phenylanilino)benzamide
CID 44596232
2-amino-3-(2,5-dibromoanilino)benzoic acid
CID 113332723

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-carbamoylanilino)benzoic acid?
The IUPAC name of 2-amino-3-(3-carbamoylanilino)benzoic acid (CID 107809791) is 2-amino-3-(3-carbamoylanilino)benzoic acid.
What is the SMILES notation for 2-amino-3-(3-carbamoylanilino)benzoic acid?
The canonical SMILES for 2-amino-3-(3-carbamoylanilino)benzoic acid is NC(=O)c1cccc(Nc2cccc(C(=O)O)c2N)c1.
What is the InChIKey of 2-amino-3-(3-carbamoylanilino)benzoic acid?
The InChIKey is AAGMAHHORSPKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-12-10(14(19)20)5-2-6-11(12)17-9-4-1-3-8(7-9)13(16)18/h1-7,17H,15H2,(H2,16,18)(H,19,20).
What are the key properties of 2-amino-3-(3-carbamoylanilino)benzoic acid?
2-amino-3-(3-carbamoylanilino)benzoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-carbamoylanilino)benzoic acid is sourced from PubChem (CID 107809791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).