1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one

C11H16N4O4 — CID 43416887

IUPAC1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCC(O)CC1
InChIInChI=1S/C11H16N4O4/c16-9-1-5-14(6-2-9)11(17)3-4-13-7-10(12-8-13)15(18)19/h7-9,16H,1-6H2
InChIKeyAXIPSLXBEIOWMP-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.16
Rot. Bonds4

About 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one

1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one (PubChem CID 43416887) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
PubChem CID43416887
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCC(O)CC1
InChIInChI=1S/C11H16N4O4/c16-9-1-5-14(6-2-9)11(17)3-4-13-7-10(12-8-13)15(18)19/h7-9,16H,1-6H2
InChIKeyAXIPSLXBEIOWMP-UHFFFAOYSA-N
XLogP0.16
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.16
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one (CID 43416887) is 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one is O=C(CCn1cnc([N+](=O)[O-])c1)N1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is AXIPSLXBEIOWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-9-1-5-14(6-2-9)11(17)3-4-13-7-10(12-8-13)15(18)19/h7-9,16H,1-6H2.
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 268.27 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 43416887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).