2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole

C17H15ClN4O2 — CID 96540346

IUPAC2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2c2nc3ccccc3[nH]2)c(Cl)c1
InChIInChI=1S/C17H15ClN4O2/c18-12-10-11(22(23)24)7-8-15(12)21-9-3-6-16(21)17-19-13-4-1-2-5-14(13)20-17/h1-2,4-5,7-8,10,16H,3,6,9H2,(H,19,20)/t16-/m0/s1
InChIKeyHCUJEPYOLLHMRI-INIZCTEOSA-N
MW342.79 g/mol
LogP4.47
Rot. Bonds3

About 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole

2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 96540346) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID96540346
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2c2nc3ccccc3[nH]2)c(Cl)c1
InChIInChI=1S/C17H15ClN4O2/c18-12-10-11(22(23)24)7-8-15(12)21-9-3-6-16(21)17-19-13-4-1-2-5-14(13)20-17/h1-2,4-5,7-8,10,16H,3,6,9H2,(H,19,20)/t16-/m0/s1
InChIKeyHCUJEPYOLLHMRI-INIZCTEOSA-N
XLogP4.47
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 54.47
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

2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 71853949
2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 97223892
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide
CID 121038062
2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
CID 168555508
4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
CID 86806756
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole
CID 124886715
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]-(3-nitrophenyl)methanone
CID 42932421
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
CID 55503138

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole (CID 96540346) is 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole is O=[N+]([O-])c1ccc(N2CCC[C@H]2c2nc3ccccc3[nH]2)c(Cl)c1.
What is the InChIKey of 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is HCUJEPYOLLHMRI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-12-10-11(22(23)24)7-8-15(12)21-9-3-6-16(21)17-19-13-4-1-2-5-14(13)20-17/h1-2,4-5,7-8,10,16H,3,6,9H2,(H,19,20)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole?
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 342.79 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 96540346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).