2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole

C15H16N6O2 — CID 71853949

IUPAC2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C15H16N6O2/c1-19-9-16-14(21(22)23)15(19)20-8-4-7-12(20)13-17-10-5-2-3-6-11(10)18-13/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,18)
InChIKeyUUSNQFMBLPPZKX-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.55
Rot. Bonds3

About 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole

2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 71853949) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID71853949
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C15H16N6O2/c1-19-9-16-14(21(22)23)15(19)20-8-4-7-12(20)13-17-10-5-2-3-6-11(10)18-13/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,18)
InChIKeyUUSNQFMBLPPZKX-UHFFFAOYSA-N
XLogP2.55
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 97223892
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
1-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)imidazole
CID 62275463
2-[1-(5-chloro-1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 55681666
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 97223902
6-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 75515216
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 25388757
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124986227
2-[(2S)-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 97223890
2-[1-[(3-methylimidazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole
CID 77079706

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole (CID 71853949) is 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole is Cn1cnc([N+](=O)[O-])c1N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is UUSNQFMBLPPZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-19-9-16-14(21(22)23)15(19)20-8-4-7-12(20)13-17-10-5-2-3-6-11(10)18-13/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole?
2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 312.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 71853949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).