3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate

C14H19N2O4- — CID 40619861

IUPAC3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate
SMILESCCC(=O)c1c([O-])n(C2CCCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O4/c1-2-10(17)11-12(18)15-14(20)16(13(11)19)9-7-5-3-4-6-8-9/h9,19H,2-8H2,1H3,(H,15,18,20)/p-1
InChIKeyJMAVSXFJLSIFDV-UHFFFAOYSA-M
MW279.32 g/mol
LogP1.10
Rot. Bonds3

About 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate

3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate (PubChem CID 40619861) has the molecular formula C14H19N2O4- and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate.

Molecular Properties

Compound Name3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate
PubChem CID40619861
Molecular FormulaC14H19N2O4-
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate
SMILESCCC(=O)c1c([O-])n(C2CCCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O4/c1-2-10(17)11-12(18)15-14(20)16(13(11)19)9-7-5-3-4-6-8-9/h9,19H,2-8H2,1H3,(H,15,18,20)/p-1
InChIKeyJMAVSXFJLSIFDV-UHFFFAOYSA-M
XLogP1.10
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The IUPAC name of 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate (CID 40619861) is 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate.
What is the SMILES notation for 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The canonical SMILES for 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate is CCC(=O)c1c([O-])n(C2CCCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The InChIKey is JMAVSXFJLSIFDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N2O4/c1-2-10(17)11-12(18)15-14(20)16(13(11)19)9-7-5-3-4-6-8-9/h9,19H,2-8H2,1H3,(H,15,18,20)/p-1.
What are the key properties of 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate has a molecular weight of 279.32 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-2,6-dioxo-5-propanoylpyrimidin-4-olate is sourced from PubChem (CID 40619861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).