2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine

C9H8N2O4 — CID 139063775

IUPAC2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine
SMILESNc1cc[nH+]cc1.O=c1c([O-])c(O)c1=O
InChIInChI=1S/C5H6N2.C4H2O4/c6-5-1-3-7-4-2-5;5-1-2(6)4(8)3(1)7/h1-4H,(H2,6,7);5-6H
InChIKeyRAGSOUMQDZSETM-UHFFFAOYSA-N
MW208.17 g/mol
LogP-1.86
Rot. Bonds

About 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine

2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine (PubChem CID 139063775) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine.

Molecular Properties

Compound Name2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine
PubChem CID139063775
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine
SMILESNc1cc[nH+]cc1.O=c1c([O-])c(O)c1=O
InChIInChI=1S/C5H6N2.C4H2O4/c6-5-1-3-7-4-2-5;5-1-2(6)4(8)3(1)7/h1-4H,(H2,6,7);5-6H
InChIKeyRAGSOUMQDZSETM-UHFFFAOYSA-N
XLogP-1.86
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pyridin-1-ium-4-amine bromide
CID 175679427
dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate
CID 139198007
bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
CID 139060701
molybdenum;(oxygen(2-));tetrakis(pyridin-1-ium-4-amine)
CID 139200304
4-nitrobenzoate;pyridin-1-ium-4-amine
CID 155288919
2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate
CID 139204657
(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 71339719
4,5-dihydroxycyclopent-4-ene-1,2,3-trione
CID 546874
heptakis(4-aminobenzoate);manganese
CID 101030419
(1Z)-4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 155621360
2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide
CID 139198075
4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione
CID 154809804

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine?
The IUPAC name of 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine (CID 139063775) is 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine.
What is the SMILES notation for 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine?
The canonical SMILES for 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine is Nc1cc[nH+]cc1.O=c1c([O-])c(O)c1=O.
What is the InChIKey of 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine?
The InChIKey is RAGSOUMQDZSETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.C4H2O4/c6-5-1-3-7-4-2-5;5-1-2(6)4(8)3(1)7/h1-4H,(H2,6,7);5-6H.
What are the key properties of 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine?
2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine has a molecular weight of 208.17 g/mol, XLogP of -1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine is sourced from PubChem (CID 139063775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).