3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate

C15H19N2O4- — CID 1399142

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate
SMILESCCC(=O)c1c([O-])n(CCC2=CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C15H20N2O4/c1-2-11(18)12-13(19)16-15(21)17(14(12)20)9-8-10-6-4-3-5-7-10/h6,20H,2-5,7-9H2,1H3,(H,16,19,21)/p-1
InChIKeyMQGBPMIBZCMESU-UHFFFAOYSA-M
MW291.33 g/mol
LogP1.09
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate

3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate (PubChem CID 1399142) has the molecular formula C15H19N2O4- and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate
PubChem CID1399142
Molecular FormulaC15H19N2O4-
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate
SMILESCCC(=O)c1c([O-])n(CCC2=CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C15H20N2O4/c1-2-11(18)12-13(19)16-15(21)17(14(12)20)9-8-10-6-4-3-5-7-10/h6,20H,2-5,7-9H2,1H3,(H,16,19,21)/p-1
InChIKeyMQGBPMIBZCMESU-UHFFFAOYSA-M
XLogP1.09
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate (CID 1399142) is 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate is CCC(=O)c1c([O-])n(CCC2=CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The InChIKey is MQGBPMIBZCMESU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N2O4/c1-2-11(18)12-13(19)16-15(21)17(14(12)20)9-8-10-6-4-3-5-7-10/h6,20H,2-5,7-9H2,1H3,(H,16,19,21)/p-1.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate?
3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate has a molecular weight of 291.33 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxo-5-propanoylpyrimidin-4-olate is sourced from PubChem (CID 1399142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).