3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid

C11H10N4O4 — CID 15384548

IUPAC3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N4O4/c1-14-6-12-9(15(18)19)10(14)13-8-4-2-3-7(5-8)11(16)17/h2-6,13H,1H3,(H,16,17)
InChIKeySSGAMUKTQJDQNP-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.77
Rot. Bonds4

About 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid

3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid (PubChem CID 15384548) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
PubChem CID15384548
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N4O4/c1-14-6-12-9(15(18)19)10(14)13-8-4-2-3-7(5-8)11(16)17/h2-6,13H,1H3,(H,16,17)
InChIKeySSGAMUKTQJDQNP-UHFFFAOYSA-N
XLogP1.77
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid (CID 15384548) is 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid is Cn1cnc([N+](=O)[O-])c1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid?
The InChIKey is SSGAMUKTQJDQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-14-6-12-9(15(18)19)10(14)13-8-4-2-3-7(5-8)11(16)17/h2-6,13H,1H3,(H,16,17).
What are the key properties of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid?
3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 15384548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).