1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene

C11H14ClN3O — CID 22000286

IUPAC1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene
SMILESC=C.O=C1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C9H10ClN3O.C2H4/c10-8-5-9(12-6-11-8)13-3-1-7(14)2-4-13;1-2/h5-6H,1-4H2;1-2H2
InChIKeyDGNSXFGESUMOMZ-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.10
Rot. Bonds1

About 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene

1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene (PubChem CID 22000286) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene.

Molecular Properties

Compound Name1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene
PubChem CID22000286
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene
SMILESC=C.O=C1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C9H10ClN3O.C2H4/c10-8-5-9(12-6-11-8)13-3-1-7(14)2-4-13;1-2/h5-6H,1-4H2;1-2H2
InChIKeyDGNSXFGESUMOMZ-UHFFFAOYSA-N
XLogP2.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene?
The IUPAC name of 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene (CID 22000286) is 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene.
What is the SMILES notation for 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene?
The canonical SMILES for 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene is C=C.O=C1CCN(c2cc(Cl)ncn2)CC1.
What is the InChIKey of 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene?
The InChIKey is DGNSXFGESUMOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O.C2H4/c10-8-5-9(12-6-11-8)13-3-1-7(14)2-4-13;1-2/h5-6H,1-4H2;1-2H2.
What are the key properties of 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene?
1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene has a molecular weight of 239.71 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene is sourced from PubChem (CID 22000286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).