2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole

C15H12BrN3O4 — CID 168554064

IUPAC2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole
SMILESCOc1cc([N+](=O)[O-])c(Br)c(-c2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C15H12BrN3O4/c1-22-11-7-10(19(20)21)13(16)12(14(11)23-2)15-17-8-5-3-4-6-9(8)18-15/h3-7H,1-2H3,(H,17,18)
InChIKeyTZRDXNCGWPZEHG-UHFFFAOYSA-N
MW378.18 g/mol
LogP3.92
Rot. Bonds4

About 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole

2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole (PubChem CID 168554064) has the molecular formula C15H12BrN3O4 and a molecular weight of 378.18 g/mol. Its IUPAC name is 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole
PubChem CID168554064
Molecular FormulaC15H12BrN3O4
Molecular Weight378.18 g/mol
Exact Mass377.00
IUPAC Name2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole
SMILESCOc1cc([N+](=O)[O-])c(Br)c(-c2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C15H12BrN3O4/c1-22-11-7-10(19(20)21)13(16)12(14(11)23-2)15-17-8-5-3-4-6-9(8)18-15/h3-7H,1-2H3,(H,17,18)
InChIKeyTZRDXNCGWPZEHG-UHFFFAOYSA-N
XLogP3.92
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
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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Related Compounds

2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
CID 21459115
2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole
CID 785635
2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid
CID 168554565
2-(3-fluoro-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 168555207
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
2-(5-bromo-2-iodo-4-methoxyphenyl)-1H-benzimidazole
CID 168555811
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-[2-fluoro-6-methoxy-4-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 168555718

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole (CID 168554064) is 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole is COc1cc([N+](=O)[O-])c(Br)c(-c2nc3ccccc3[nH]2)c1OC.
What is the InChIKey of 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole?
The InChIKey is TZRDXNCGWPZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O4/c1-22-11-7-10(19(20)21)13(16)12(14(11)23-2)15-17-8-5-3-4-6-9(8)18-15/h3-7H,1-2H3,(H,17,18).
What are the key properties of 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole?
2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole has a molecular weight of 378.18 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 168554064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).