2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid

C14H9N3O4 — CID 767026

IUPAC2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H9N3O4/c18-14(19)10-4-2-1-3-9(10)13-15-11-6-5-8(17(20)21)7-12(11)16-13/h1-7H,(H,15,16)(H,18,19)
InChIKeyGOSPLSOHPRDURZ-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.84
Rot. Bonds3

About 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid

2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid (PubChem CID 767026) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
PubChem CID767026
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H9N3O4/c18-14(19)10-4-2-1-3-9(10)13-15-11-6-5-8(17(20)21)7-12(11)16-13/h1-7H,(H,15,16)(H,18,19)
InChIKeyGOSPLSOHPRDURZ-UHFFFAOYSA-N
XLogP2.84
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
2-(1H-benzimidazol-2-yl)benzoic acid;2-(2-methylphenyl)-1H-benzimidazole;tris(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);6-methyl-2-phenyl-1H-benzimidazole;6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl)methanol
CID 158235827
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
CID 135499486
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
CID 162663373
2-[6-(tetrazol-1-yl)-1H-benzimidazol-2-yl]benzoic acid
CID 46986443
2-(6-amino-1H-benzimidazol-2-yl)benzoate
CID 4247515
2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
CID 136830892
2-(2-amino-4-nitrophenyl)-3H-benzimidazol-5-ol
CID 81429462
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid?
The IUPAC name of 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid (CID 767026) is 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid.
What is the SMILES notation for 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid?
The canonical SMILES for 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid is O=C(O)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid?
The InChIKey is GOSPLSOHPRDURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-14(19)10-4-2-1-3-9(10)13-15-11-6-5-8(17(20)21)7-12(11)16-13/h1-7H,(H,15,16)(H,18,19).
What are the key properties of 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid?
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid has a molecular weight of 283.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid is sourced from PubChem (CID 767026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).