3-but-3-en-2-yl-6-chloropyrimidin-4-one

C8H9ClN2O — CID 114582054

IUPAC3-but-3-en-2-yl-6-chloropyrimidin-4-one
SMILESC=CC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C8H9ClN2O/c1-3-6(2)11-5-10-7(9)4-8(11)12/h3-6H,1H2,2H3
InChIKeyQWJPESNYNPNCEW-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.64
Rot. Bonds2

About 3-but-3-en-2-yl-6-chloropyrimidin-4-one

3-but-3-en-2-yl-6-chloropyrimidin-4-one (PubChem CID 114582054) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-but-3-en-2-yl-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name3-but-3-en-2-yl-6-chloropyrimidin-4-one
PubChem CID114582054
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name3-but-3-en-2-yl-6-chloropyrimidin-4-one
SMILESC=CC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C8H9ClN2O/c1-3-6(2)11-5-10-7(9)4-8(11)12/h3-6H,1H2,2H3
InChIKeyQWJPESNYNPNCEW-UHFFFAOYSA-N
XLogP1.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-but-3-en-2-yl-6-chloropyrimidin-4-one?
The IUPAC name of 3-but-3-en-2-yl-6-chloropyrimidin-4-one (CID 114582054) is 3-but-3-en-2-yl-6-chloropyrimidin-4-one.
What is the SMILES notation for 3-but-3-en-2-yl-6-chloropyrimidin-4-one?
The canonical SMILES for 3-but-3-en-2-yl-6-chloropyrimidin-4-one is C=CC(C)n1cnc(Cl)cc1=O.
What is the InChIKey of 3-but-3-en-2-yl-6-chloropyrimidin-4-one?
The InChIKey is QWJPESNYNPNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-3-6(2)11-5-10-7(9)4-8(11)12/h3-6H,1H2,2H3.
What are the key properties of 3-but-3-en-2-yl-6-chloropyrimidin-4-one?
3-but-3-en-2-yl-6-chloropyrimidin-4-one has a molecular weight of 184.63 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).