4-amino-3-(2-aminoimidazol-1-yl)benzoic acid

C10H10N4O2 — CID 5271914

IUPAC4-amino-3-(2-aminoimidazol-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1-n1ccnc1N
InChIInChI=1S/C10H10N4O2/c11-7-2-1-6(9(15)16)5-8(7)14-4-3-13-10(14)12/h1-5H,11H2,(H2,12,13)(H,15,16)
InChIKeyIMVGYYZVAQWJED-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.73
Rot. Bonds2

About 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid

4-amino-3-(2-aminoimidazol-1-yl)benzoic acid (PubChem CID 5271914) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-aminoimidazol-1-yl)benzoic acid
PubChem CID5271914
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name4-amino-3-(2-aminoimidazol-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1-n1ccnc1N
InChIInChI=1S/C10H10N4O2/c11-7-2-1-6(9(15)16)5-8(7)14-4-3-13-10(14)12/h1-5H,11H2,(H2,12,13)(H,15,16)
InChIKeyIMVGYYZVAQWJED-UHFFFAOYSA-N
XLogP0.73
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid?
The IUPAC name of 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid (CID 5271914) is 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid?
The canonical SMILES for 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid is Nc1ccc(C(=O)O)cc1-n1ccnc1N.
What is the InChIKey of 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid?
The InChIKey is IMVGYYZVAQWJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c11-7-2-1-6(9(15)16)5-8(7)14-4-3-13-10(14)12/h1-5H,11H2,(H2,12,13)(H,15,16).
What are the key properties of 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid?
4-amino-3-(2-aminoimidazol-1-yl)benzoic acid has a molecular weight of 218.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-aminoimidazol-1-yl)benzoic acid is sourced from PubChem (CID 5271914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).