3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one

C8H9ClN2O — CID 103065785

IUPAC3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one
SMILESC=C(CCl)Cn1cnccc1=O
InChIInChI=1S/C8H9ClN2O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6H,1,4-5H2
InChIKeyPRELSVFUKHTFQU-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.04
Rot. Bonds3

About 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one

3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one (PubChem CID 103065785) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one
PubChem CID103065785
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one
SMILESC=C(CCl)Cn1cnccc1=O
InChIInChI=1S/C8H9ClN2O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6H,1,4-5H2
InChIKeyPRELSVFUKHTFQU-UHFFFAOYSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,6-Dihydro-6-oxopyrimidin-1-yl)ethyl chloride
CID 19772555
2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one
CID 170048420
3-(3-Chloropropyl)pyrimidin-4-one
CID 63768471
3-(4-Chlorobutyl)pyrimidin-4-one
CID 63768649
3-(5-Chloropentyl)pyrimidin-4-one
CID 63768650
3-(6-Chlorohexyl)pyrimidin-4-one
CID 63768822
3-(3-Chloro-2-methylpropyl)pyrimidin-4-one
CID 64232937
3-[(E)-4-chlorobut-2-enyl]pyrimidin-4-one
CID 64682507
3-(5-Chloro-3-methylpentyl)pyrimidin-4-one
CID 65664337
3-[(E)-4-chlorobut-2-enyl]-5-iodopyrimidin-4-one
CID 66309696
3-(4-Chlorobut-2-enyl)pyrimidin-4-one
CID 77051708
3-(4-Chlorobut-2-enyl)-5-iodopyrimidin-4-one
CID 77120237

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one (CID 103065785) is 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one is C=C(CCl)Cn1cnccc1=O.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one?
The InChIKey is PRELSVFUKHTFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6H,1,4-5H2.
What are the key properties of 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one?
3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one has a molecular weight of 184.63 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enyl]pyrimidin-4-one is sourced from PubChem (CID 103065785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).