2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole

C18H17BrN4O2 — CID 55503138

IUPAC2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C18H17BrN4O2/c19-13-7-8-16(17(10-13)23(24)25)22-9-3-4-12(11-22)18-20-14-5-1-2-6-15(14)21-18/h1-2,5-8,10,12H,3-4,9,11H2,(H,20,21)
InChIKeyCAVXFZKJSHWKAM-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.62
Rot. Bonds3

About 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole

2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole (PubChem CID 55503138) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
PubChem CID55503138
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C18H17BrN4O2/c19-13-7-8-16(17(10-13)23(24)25)22-9-3-4-12(11-22)18-20-14-5-1-2-6-15(14)21-18/h1-2,5-8,10,12H,3-4,9,11H2,(H,20,21)
InChIKeyCAVXFZKJSHWKAM-UHFFFAOYSA-N
XLogP4.62
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55503001
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide
CID 41037941
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 55497026
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26029930
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 135966354

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole (CID 55503138) is 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole is O=[N+]([O-])c1cc(Br)ccc1N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole?
The InChIKey is CAVXFZKJSHWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c19-13-7-8-16(17(10-13)23(24)25)22-9-3-4-12(11-22)18-20-14-5-1-2-6-15(14)21-18/h1-2,5-8,10,12H,3-4,9,11H2,(H,20,21).
What are the key properties of 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole?
2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole has a molecular weight of 401.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole is sourced from PubChem (CID 55503138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).