5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

C6H6N4O3 — CID 3941557

IUPAC5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCn1c([O-])c([N+]#N)c(=O)n(C)c1=O
InChIInChI=1S/C6H6N4O3/c1-9-4(11)3(8-7)5(12)10(2)6(9)13/h1-2H3
InChIKeyXMYWRBXSIQINSE-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.36
Rot. Bonds

About 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 3941557) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
PubChem CID3941557
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCn1c([O-])c([N+]#N)c(=O)n(C)c1=O
InChIInChI=1S/C6H6N4O3/c1-9-4(11)3(8-7)5(12)10(2)6(9)13/h1-2H3
InChIKeyXMYWRBXSIQINSE-UHFFFAOYSA-N
XLogP-1.36
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (CID 3941557) is 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is Cn1c([O-])c([N+]#N)c(=O)n(C)c1=O.
What is the InChIKey of 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is XMYWRBXSIQINSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c1-9-4(11)3(8-7)5(12)10(2)6(9)13/h1-2H3.
What are the key properties of 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 182.14 g/mol, XLogP of -1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 3941557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).