4-aminobenzoate;1H-imidazol-3-ium

C10H11N3O2 — CID 139077863

IUPAC4-aminobenzoate;1H-imidazol-3-ium
SMILESNc1ccc(C(=O)[O-])cc1.c1c[nH+]c[nH]1
InChIInChI=1S/C7H7NO2.C3H4N2/c8-6-3-1-5(2-4-6)7(9)10;1-2-5-3-4-1/h1-4H,8H2,(H,9,10);1-3H,(H,4,5)
InChIKeyGISKEXNVGXGGMO-UHFFFAOYSA-N
MW205.22 g/mol
LogP-0.54
Rot. Bonds1

About 4-aminobenzoate;1H-imidazol-3-ium

4-aminobenzoate;1H-imidazol-3-ium (PubChem CID 139077863) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-aminobenzoate;1H-imidazol-3-ium.

Molecular Properties

Compound Name4-aminobenzoate;1H-imidazol-3-ium
PubChem CID139077863
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name4-aminobenzoate;1H-imidazol-3-ium
SMILESNc1ccc(C(=O)[O-])cc1.c1c[nH+]c[nH]1
InChIInChI=1S/C7H7NO2.C3H4N2/c8-6-3-1-5(2-4-6)7(9)10;1-2-5-3-4-1/h1-4H,8H2,(H,9,10);1-3H,(H,4,5)
InChIKeyGISKEXNVGXGGMO-UHFFFAOYSA-N
XLogP-0.54
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-aminobenzoate;1H-imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoate;1H-imidazol-3-ium?
The IUPAC name of 4-aminobenzoate;1H-imidazol-3-ium (CID 139077863) is 4-aminobenzoate;1H-imidazol-3-ium.
What is the SMILES notation for 4-aminobenzoate;1H-imidazol-3-ium?
The canonical SMILES for 4-aminobenzoate;1H-imidazol-3-ium is Nc1ccc(C(=O)[O-])cc1.c1c[nH+]c[nH]1.
What is the InChIKey of 4-aminobenzoate;1H-imidazol-3-ium?
The InChIKey is GISKEXNVGXGGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C3H4N2/c8-6-3-1-5(2-4-6)7(9)10;1-2-5-3-4-1/h1-4H,8H2,(H,9,10);1-3H,(H,4,5).
What are the key properties of 4-aminobenzoate;1H-imidazol-3-ium?
4-aminobenzoate;1H-imidazol-3-ium has a molecular weight of 205.22 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoate;1H-imidazol-3-ium is sourced from PubChem (CID 139077863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).