2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium

C12H14N2O7 — CID 139146662

IUPAC2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNc1c(O)c(=O)c1=O.O=c1c([O-])c(O)c1=O
InChIInChI=1S/C8H12N2O3.C4H2O4/c1-10(2)4-3-9-5-6(11)8(13)7(5)12;5-1-2(6)4(8)3(1)7/h9,11H,3-4H2,1-2H3;5-6H
InChIKeyJKOFFTIZVBRLHA-UHFFFAOYSA-N
MW298.25 g/mol
LogP-4.39
Rot. Bonds4

About 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium

2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium (PubChem CID 139146662) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium
PubChem CID139146662
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNc1c(O)c(=O)c1=O.O=c1c([O-])c(O)c1=O
InChIInChI=1S/C8H12N2O3.C4H2O4/c1-10(2)4-3-9-5-6(11)8(13)7(5)12;5-1-2(6)4(8)3(1)7/h9,11H,3-4H2,1-2H3;5-6H
InChIKeyJKOFFTIZVBRLHA-UHFFFAOYSA-N
XLogP-4.39
TPSA148.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-4.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium (CID 139146662) is 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium is C[NH+](C)CCNc1c(O)c(=O)c1=O.O=c1c([O-])c(O)c1=O.
What is the InChIKey of 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium?
The InChIKey is JKOFFTIZVBRLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.C4H2O4/c1-10(2)4-3-9-5-6(11)8(13)7(5)12;5-1-2(6)4(8)3(1)7/h9,11H,3-4H2,1-2H3;5-6H.
What are the key properties of 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium?
2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium has a molecular weight of 298.25 g/mol, XLogP of -4.39, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 139146662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).