3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol

C13H16N4O3 — CID 114680961

IUPAC3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
SMILESCC1CN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCC1O
InChIInChI=1S/C13H16N4O3/c1-8-7-16(5-4-12(8)18)13-14-10-3-2-9(17(19)20)6-11(10)15-13/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,14,15)
InChIKeyYWOTYLYJVBXDSW-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.68
Rot. Bonds2

About 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol

3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol (PubChem CID 114680961) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol.

Molecular Properties

Compound Name3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
PubChem CID114680961
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
SMILESCC1CN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCC1O
InChIInChI=1S/C13H16N4O3/c1-8-7-16(5-4-12(8)18)13-14-10-3-2-9(17(19)20)6-11(10)15-13/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,14,15)
InChIKeyYWOTYLYJVBXDSW-UHFFFAOYSA-N
XLogP1.68
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
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

(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
CID 81452206
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 71301801
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
CID 102954476
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol?
The IUPAC name of 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol (CID 114680961) is 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol.
What is the SMILES notation for 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol?
The canonical SMILES for 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol is CC1CN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCC1O.
What is the InChIKey of 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol?
The InChIKey is YWOTYLYJVBXDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-7-16(5-4-12(8)18)13-14-10-3-2-9(17(19)20)6-11(10)15-13/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol?
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol has a molecular weight of 276.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol is sourced from PubChem (CID 114680961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).