2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole

C17H17N5O2 — CID 97223892

IUPAC2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESCc1cnc(N2CCC[C@H]2c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O2/c1-11-9-15(22(23)24)17(18-10-11)21-8-4-7-14(21)16-19-12-5-2-3-6-13(12)20-16/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNUQJDGPBPKEDMY-AWEZNQCLSA-N
MW323.36 g/mol
LogP3.52
Rot. Bonds3

About 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole

2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 97223892) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID97223892
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESCc1cnc(N2CCC[C@H]2c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O2/c1-11-9-15(22(23)24)17(18-10-11)21-8-4-7-14(21)16-19-12-5-2-3-6-13(12)20-16/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNUQJDGPBPKEDMY-AWEZNQCLSA-N
XLogP3.52
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
3-[1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 66279191
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 25388757
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 97223902
2-[(2S)-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 97223890
1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea
CID 133397048
6-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 75515216
2-[(2R)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 95197903
1-(5-methyl-3-nitro-2-pyridinyl)piperidin-3-amine
CID 66279399

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole (CID 97223892) is 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole is Cc1cnc(N2CCC[C@H]2c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is NUQJDGPBPKEDMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-11-9-15(22(23)24)17(18-10-11)21-8-4-7-14(21)16-19-12-5-2-3-6-13(12)20-16/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole?
2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 323.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 97223892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).