1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole

C27H20N6O4 — CID 159281006

IUPAC1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2.C13H9N3O2/c1-16-13-5-3-2-4-12(13)15-14(16)10-6-8-11(9-7-10)17(18)19;17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h2-9H,1H3;1-8H,(H,14,15)
InChIKeyKYXLXWZBRVQGEG-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.29
Rot. Bonds4

About 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole

1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole (PubChem CID 159281006) has the molecular formula C27H20N6O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
PubChem CID159281006
Molecular FormulaC27H20N6O4
Molecular Weight492.50 g/mol
Exact Mass492.15
IUPAC Name1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2.C13H9N3O2/c1-16-13-5-3-2-4-12(13)15-14(16)10-6-8-11(9-7-10)17(18)19;17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h2-9H,1H3;1-8H,(H,14,15)
InChIKeyKYXLXWZBRVQGEG-UHFFFAOYSA-N
XLogP6.29
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane
CID 159522352
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole
CID 135550075
2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole
CID 110538288
2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
CID 168553569
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole (CID 159281006) is 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole is Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole?
The InChIKey is KYXLXWZBRVQGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.C13H9N3O2/c1-16-13-5-3-2-4-12(13)15-14(16)10-6-8-11(9-7-10)17(18)19;17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h2-9H,1H3;1-8H,(H,14,15).
What are the key properties of 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole?
1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole has a molecular weight of 492.50 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 159281006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).