methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate

C21H14N4O6 — CID 170699025

IUPACmethyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate
SMILESCOC(=O)n1cnc2cc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C21H14N4O6/c1-31-21(26)23-12-22-19-10-17(13-2-6-15(7-3-13)24(27)28)18(11-20(19)23)14-4-8-16(9-5-14)25(29)30/h2-12H,1H3
InChIKeyDFZIILFLXSGRHV-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.80
Rot. Bonds4

About methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate

methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate (PubChem CID 170699025) has the molecular formula C21H14N4O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate
PubChem CID170699025
Molecular FormulaC21H14N4O6
Molecular Weight418.37 g/mol
Exact Mass418.09
IUPAC Namemethyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate
SMILESCOC(=O)n1cnc2cc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C21H14N4O6/c1-31-21(26)23-12-22-19-10-17(13-2-6-15(7-3-13)24(27)28)18(11-20(19)23)14-4-8-16(9-5-14)25(29)30/h2-12H,1H3
InChIKeyDFZIILFLXSGRHV-UHFFFAOYSA-N
XLogP4.80
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 5,6-di(propan-2-yl)benzimidazole-1-carboxylate
CID 170698928
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate
CID 4033022
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methane;methyl 6-nitroindazole-1-carboxylate
CID 174489049
methane;methyl 5-nitroindazole-1-carboxylate
CID 175242538
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
5-nitro-1-sulfanylbenzimidazole
CID 22323469
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 2-methyl-5-nitroindole-1-carboxylate
CID 174684425
6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline
CID 171566035

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate?
The IUPAC name of methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate (CID 170699025) is methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate.
What is the SMILES notation for methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate?
The canonical SMILES for methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate is COC(=O)n1cnc2cc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate?
The InChIKey is DFZIILFLXSGRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O6/c1-31-21(26)23-12-22-19-10-17(13-2-6-15(7-3-13)24(27)28)18(11-20(19)23)14-4-8-16(9-5-14)25(29)30/h2-12H,1H3.
What are the key properties of methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate?
methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate has a molecular weight of 418.37 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 170699025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).