2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid

C14H10N4O4 — CID 11077361

IUPAC2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1cccc2[nH]cnc12
InChIInChI=1S/C14H10N4O4/c19-14(20)8-3-1-6-11(18(21)22)12(8)17-10-5-2-4-9-13(10)16-7-15-9/h1-7,17H,(H,15,16)(H,19,20)
InChIKeyGYJFOFMOAHTJBF-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.91
Rot. Bonds4

About 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid

2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid (PubChem CID 11077361) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid
PubChem CID11077361
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1cccc2[nH]cnc12
InChIInChI=1S/C14H10N4O4/c19-14(20)8-3-1-6-11(18(21)22)12(8)17-10-5-2-4-9-13(10)16-7-15-9/h1-7,17H,(H,15,16)(H,19,20)
InChIKeyGYJFOFMOAHTJBF-UHFFFAOYSA-N
XLogP2.91
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid?
The IUPAC name of 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid (CID 11077361) is 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Nc1cccc2[nH]cnc12.
What is the InChIKey of 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid?
The InChIKey is GYJFOFMOAHTJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c19-14(20)8-3-1-6-11(18(21)22)12(8)17-10-5-2-4-9-13(10)16-7-15-9/h1-7,17H,(H,15,16)(H,19,20).
What are the key properties of 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid?
2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid has a molecular weight of 298.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-4-ylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 11077361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).