2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline

C13H9BrN4O2 — CID 91686922

IUPAC2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
SMILESNc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1Br
InChIInChI=1S/C13H9BrN4O2/c14-9-3-1-7(5-10(9)15)13-16-11-4-2-8(18(19)20)6-12(11)17-13/h1-6H,15H2,(H,16,17)
InChIKeyIEDYUCDNKIEGEF-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.48
Rot. Bonds2

About 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline

2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline (PubChem CID 91686922) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
PubChem CID91686922
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
SMILESNc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1Br
InChIInChI=1S/C13H9BrN4O2/c14-9-3-1-7(5-10(9)15)13-16-11-4-2-8(18(19)20)6-12(11)17-13/h1-6H,15H2,(H,16,17)
InChIKeyIEDYUCDNKIEGEF-UHFFFAOYSA-N
XLogP3.48
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
2-(2-amino-4-nitrophenyl)-3H-benzimidazol-5-ol
CID 81429462
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline (CID 91686922) is 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline is Nc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1Br.
What is the InChIKey of 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline?
The InChIKey is IEDYUCDNKIEGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c14-9-3-1-7(5-10(9)15)13-16-11-4-2-8(18(19)20)6-12(11)17-13/h1-6H,15H2,(H,16,17).
What are the key properties of 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline?
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline has a molecular weight of 333.15 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 91686922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).