1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone

C11H16N4O3 — CID 820101

IUPAC1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2cnc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H16N4O3/c1-9-2-4-14(5-3-9)11(16)7-13-6-10(12-8-13)15(17)18/h6,8-9H,2-5,7H2,1H3
InChIKeyQZYDZNJQQUDTKY-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.05
Rot. Bonds3

About 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone

1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone (PubChem CID 820101) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone
PubChem CID820101
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2cnc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H16N4O3/c1-9-2-4-14(5-3-9)11(16)7-13-6-10(12-8-13)15(17)18/h6,8-9H,2-5,7H2,1H3
InChIKeyQZYDZNJQQUDTKY-UHFFFAOYSA-N
XLogP1.05
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
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

N-Cyclopentyl-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide
CID 672156
N-cyclohexyl-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 935604
N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide
CID 134135350
(1-Methyl-5-nitroimidazol-2-yl)-pyrrolidin-1-ylmethanone
CID 134138491
7-Cyclohexyl-2-nitroimidazo[1,2-a]pyrazin-8-one
CID 155549113
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate
CID 56679094
1-(Cyclohexylmethyl)-4-nitroimidazole-2-carboxamide
CID 134138349
1-(Cyclohexylmethyl)-5-nitroimidazole-2-carboxamide
CID 134152602
1-[5-(2-Methyl-5-nitroimidazol-1-yl)pentyl]piperidine
CID 145968615
1-[4-(2-Methyl-5-nitroimidazol-1-yl)butyl]piperidine
CID 145970376
1-[3-(2-Methyl-5-nitroimidazol-1-yl)propyl]piperidine
CID 145970428
1-(1-Methyl-5-nitro-1H-imidazol-2-yl)piperidine
CID 13034390

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone (CID 820101) is 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone is CC1CCN(C(=O)Cn2cnc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The InChIKey is QZYDZNJQQUDTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-9-2-4-14(5-3-9)11(16)7-13-6-10(12-8-13)15(17)18/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone?
1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone has a molecular weight of 252.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-(4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 820101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).