3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one

C8H9ClN2O — CID 114582099

IUPAC3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one
SMILESC/C=C/Cn1cnc(Cl)cc1=O
InChIInChI=1S/C8H9ClN2O/c1-2-3-4-11-6-10-7(9)5-8(11)12/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeySKBSKXANUVVIAF-NSCUHMNNSA-N
MW184.63 g/mol
LogP1.47
Rot. Bonds2

About 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one

3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one (PubChem CID 114582099) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one
PubChem CID114582099
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one
SMILESC/C=C/Cn1cnc(Cl)cc1=O
InChIInChI=1S/C8H9ClN2O/c1-2-3-4-11-6-10-7(9)5-8(11)12/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeySKBSKXANUVVIAF-NSCUHMNNSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethylpyrimidin-4-one
CID 303829
6-Chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582310
6-Chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582396
Bzdcwuysfgfzbo-uhfffaoysa-
CID 12335023
1-(4H-pyrimidin-3-yl)ethanone
CID 54275998
6-Chloro-3-ethyl-2-methylpyrimidin-4-one
CID 114581811
6-Chloro-3-isopropylpyrimidin-4(3h)-one
CID 114582242
2,6-Dichloro-3-ethyl-4(3h)-pyrimidinone
CID 118483166
6-Chloro-2-ethenyl-3-ethylpyrimidin-4-one
CID 118490029
6-Methyl-3-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126857526
3-Ethyl-6-methylpyrimidin-4-one
CID 130993067
Ethane;3-ethylpyrimidin-4-one
CID 143577505

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
The IUPAC name of 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one (CID 114582099) is 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one.
What is the SMILES notation for 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
The canonical SMILES for 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one is C/C=C/Cn1cnc(Cl)cc1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
The InChIKey is SKBSKXANUVVIAF-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-2-3-4-11-6-10-7(9)5-8(11)12/h2-3,5-6H,4H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one has a molecular weight of 184.63 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).