2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole

C18H18N4O2 — CID 168555508

IUPAC2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C18H18N4O2/c23-22(24)13-8-9-17(21-10-4-1-5-11-21)14(12-13)18-19-15-6-2-3-7-16(15)20-18/h2-3,6-9,12H,1,4-5,10-11H2,(H,19,20)
InChIKeyQXWBASUJPJJQPO-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.13
Rot. Bonds3

About 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole

2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole (PubChem CID 168555508) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
PubChem CID168555508
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C18H18N4O2/c23-22(24)13-8-9-17(21-10-4-1-5-11-21)14(12-13)18-19-15-6-2-3-7-16(15)20-18/h2-3,6-9,12H,1,4-5,10-11H2,(H,19,20)
InChIKeyQXWBASUJPJJQPO-UHFFFAOYSA-N
XLogP4.13
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674056
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 135840317
2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588736
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
2-(2-amino-4-nitrophenyl)-3H-benzimidazol-5-ol
CID 81429462

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole?
The IUPAC name of 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole (CID 168555508) is 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole is O=[N+]([O-])c1ccc(N2CCCCC2)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole?
The InChIKey is QXWBASUJPJJQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-22(24)13-8-9-17(21-10-4-1-5-11-21)14(12-13)18-19-15-6-2-3-7-16(15)20-18/h2-3,6-9,12H,1,4-5,10-11H2,(H,19,20).
What are the key properties of 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole?
2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole has a molecular weight of 322.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole is sourced from PubChem (CID 168555508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).