2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone

C10H14N4O3 — CID 2860907

IUPAC2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C10H14N4O3/c15-10(13-4-2-1-3-5-13)7-12-6-9(11-8-12)14(16)17/h6,8H,1-5,7H2
InChIKeyPJVFFXWJGVWUIW-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.80
Rot. Bonds3

About 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone

2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 2860907) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID2860907
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C10H14N4O3/c15-10(13-4-2-1-3-5-13)7-12-6-9(11-8-12)14(16)17/h6,8H,1-5,7H2
InChIKeyPJVFFXWJGVWUIW-UHFFFAOYSA-N
XLogP0.80
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone (CID 2860907) is 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone is O=C(Cn1cnc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is PJVFFXWJGVWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c15-10(13-4-2-1-3-5-13)7-12-6-9(11-8-12)14(16)17/h6,8H,1-5,7H2.
What are the key properties of 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone?
2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 238.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 2860907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).