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

C27H20N6O4 — CID 158636924

IUPAC1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole
SMILESCn1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21.O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C14H11N3O2.C13H9N3O2/c1-16-13-9-5-3-7-11(13)15-14(16)10-6-2-4-8-12(10)17(18)19;17-16(18)12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h2-9H,1H3;1-8H,(H,14,15)
InChIKeyHZWPMQXNJGFNNP-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.29
Rot. Bonds4

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

1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole (PubChem CID 158636924) has the molecular formula C27H20N6O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole
PubChem CID158636924
Molecular FormulaC27H20N6O4
Molecular Weight492.50 g/mol
Exact Mass492.15
IUPAC Name1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole
SMILESCn1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21.O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C14H11N3O2.C13H9N3O2/c1-16-13-9-5-3-7-11(13)15-14(16)10-6-2-4-8-12(10)17(18)19;17-16(18)12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h2-9H,1H3;1-8H,(H,14,15)
InChIKeyHZWPMQXNJGFNNP-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

4-((1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl)-Amino)-Benzamidine
CID 445756
2-(3-Nitrophenyl)-5-nitrobenzimidazole
CID 624993
2-(2'-Nitrophenyl)benzimidazole
CID 200522
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 1043331
5-Nitro-2-(4-nitrophenyl)-1H-benzimidazole
CID 74495
4-(1-(Phenylmethyl)-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 561320
4-[1-(4-Methyl-benzyl)-1H-benzoimidazol-2-yl]-furazan-3-ylamine
CID 571349
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1,2-dimethyl-1H-benzimidazol-5-amine
CID 659505
1H-Benzimidazole, 5-nitro-2-phenyl-
CID 759399
1H-Benzimidazole, 1-methyl-2-(4-nitrophenyl)-
CID 774862
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-amine
CID 1253120

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole (CID 158636924) is 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole is Cn1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21.O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole?
The InChIKey is HZWPMQXNJGFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.C13H9N3O2/c1-16-13-9-5-3-7-11(13)15-14(16)10-6-2-4-8-12(10)17(18)19;17-16(18)12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h2-9H,1H3;1-8H,(H,14,15).
What are the key properties of 1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole?
1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-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-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 158636924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).