6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid

C8H4BrN3O4 — CID 135480058

IUPAC6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)c([N+](=O)[O-])c2nc[nH]c12
InChIInChI=1S/C8H4BrN3O4/c9-4-1-3(8(13)14)5-6(11-2-10-5)7(4)12(15)16/h1-2H,(H,10,11)(H,13,14)
InChIKeyYRXJFWMHNISIJR-UHFFFAOYSA-N
MW286.04 g/mol
LogP1.93
Rot. Bonds2

About 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid

6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid (PubChem CID 135480058) has the molecular formula C8H4BrN3O4 and a molecular weight of 286.04 g/mol. Its IUPAC name is 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid
PubChem CID135480058
Molecular FormulaC8H4BrN3O4
Molecular Weight286.04 g/mol
Exact Mass284.94
IUPAC Name6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)c([N+](=O)[O-])c2nc[nH]c12
InChIInChI=1S/C8H4BrN3O4/c9-4-1-3(8(13)14)5-6(11-2-10-5)7(4)12(15)16/h1-2H,(H,10,11)(H,13,14)
InChIKeyYRXJFWMHNISIJR-UHFFFAOYSA-N
XLogP1.93
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.04
LogP ≤ 51.93
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

4,7-dibromo-3H-benzimidazole-5-carboxylic acid
CID 141423888
6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid
CID 158216757
6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one
CID 135894579
4,7-diiodo-5,6-dinitro-1H-benzimidazole
CID 132518741
5-bromo-4-fluoro-2-hydroxy-3-nitrobenzoic acid
CID 86097483
4,7-dinitro-1H-benzimidazole
CID 119091833
5-bromo-2-nitropyridine-3-carboxylic acid
CID 131030308
2-bromo-4-iodo-5-nitrobenzoic acid
CID 130624780
7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one
CID 176911778
8-bromo-6-nitro-3H-quinazolin-4-one
CID 137247524
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
7-nitro-3H-benzimidazol-4-ol
CID 130770665

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid (CID 135480058) is 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid is O=C(O)c1cc(Br)c([N+](=O)[O-])c2nc[nH]c12.
What is the InChIKey of 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid?
The InChIKey is YRXJFWMHNISIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O4/c9-4-1-3(8(13)14)5-6(11-2-10-5)7(4)12(15)16/h1-2H,(H,10,11)(H,13,14).
What are the key properties of 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid?
6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid has a molecular weight of 286.04 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135480058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).