azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate

C11H19N3O3 — CID 24747625

IUPACazanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate
SMILESO=c1cc([O-])n(C2CCCCCC2)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C11H16N2O3.H3N/c14-9-7-10(15)13(11(16)12-9)8-5-3-1-2-4-6-8;/h7-8,15H,1-6H2,(H,12,14,16);1H3
InChIKeyPFQKKQQFDISQMD-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.88
Rot. Bonds1

About azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate

azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate (PubChem CID 24747625) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Nameazanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate
PubChem CID24747625
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nameazanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate
SMILESO=c1cc([O-])n(C2CCCCCC2)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C11H16N2O3.H3N/c14-9-7-10(15)13(11(16)12-9)8-5-3-1-2-4-6-8;/h7-8,15H,1-6H2,(H,12,14,16);1H3
InChIKeyPFQKKQQFDISQMD-UHFFFAOYSA-N
XLogP0.88
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate (CID 24747625) is azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate is O=c1cc([O-])n(C2CCCCCC2)c(=O)[nH]1.[NH4+].
What is the InChIKey of azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is PFQKKQQFDISQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.H3N/c14-9-7-10(15)13(11(16)12-9)8-5-3-1-2-4-6-8;/h7-8,15H,1-6H2,(H,12,14,16);1H3.
What are the key properties of azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate?
azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 241.29 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-cycloheptyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 24747625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).