2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine

C14H10N2O4 — CID 139036714

IUPAC2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine
SMILES[2H]Oc1c([O-])c(=O)c1=O.c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/C10H8N2.C4H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-1-2(6)4(8)3(1)7/h1-8H;5-6H/i/hD
InChIKeyVEIABDKVUHXBKW-DYCDLGHISA-N
MW271.25 g/mol
LogP-0.38
Rot. Bonds2

About 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine

2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine (PubChem CID 139036714) has the molecular formula C14H10N2O4 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine.

Molecular Properties

Compound Name2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine
PubChem CID139036714
Molecular FormulaC14H10N2O4
Molecular Weight271.25 g/mol
Exact Mass271.07
IUPAC Name2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine
SMILES[2H]Oc1c([O-])c(=O)c1=O.c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/C10H8N2.C4H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-1-2(6)4(8)3(1)7/h1-8H;5-6H/i/hD
InChIKeyVEIABDKVUHXBKW-DYCDLGHISA-N
XLogP-0.38
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine?
The IUPAC name of 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine (CID 139036714) is 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine.
What is the SMILES notation for 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine?
The canonical SMILES for 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine is [2H]Oc1c([O-])c(=O)c1=O.c1cc(-c2cc[nH+]cc2)ccn1.
What is the InChIKey of 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine?
The InChIKey is VEIABDKVUHXBKW-DYCDLGHISA-N. The full InChI is InChI=1S/C10H8N2.C4H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-1-2(6)4(8)3(1)7/h1-8H;5-6H/i/hD.
What are the key properties of 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine?
2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine has a molecular weight of 271.25 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine is sourced from PubChem (CID 139036714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).