dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate

C12H9K2NO9 — CID 87838126

IUPACdipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate
SMILESO=C([O-])CC(CC(=O)OC(=O)c1cccnc1)(OO)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C12H11NO9.2K/c14-8(15)4-12(22-20,11(18)19)5-9(16)21-10(17)7-2-1-3-13-6-7;;/h1-3,6,20H,4-5H2,(H,14,15)(H,18,19);;/q;2*+1/p-2
InChIKeyRUTPDVMBABUINJ-UHFFFAOYSA-L
MW389.40 g/mol
LogP-8.72
Rot. Bonds7

About dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate

dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate (PubChem CID 87838126) has the molecular formula C12H9K2NO9 and a molecular weight of 389.40 g/mol. Its IUPAC name is dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate.

Molecular Properties

Compound Namedipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate
PubChem CID87838126
Molecular FormulaC12H9K2NO9
Molecular Weight389.40 g/mol
Exact Mass388.96
IUPAC Namedipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate
SMILESO=C([O-])CC(CC(=O)OC(=O)c1cccnc1)(OO)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C12H11NO9.2K/c14-8(15)4-12(22-20,11(18)19)5-9(16)21-10(17)7-2-1-3-13-6-7;;/h1-3,6,20H,4-5H2,(H,14,15)(H,18,19);;/q;2*+1/p-2
InChIKeyRUTPDVMBABUINJ-UHFFFAOYSA-L
XLogP-8.72
TPSA165.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 5-8.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid
CID 57477005
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
hydroxycarbamoyl pyridine-3-carboxylate
CID 91185669
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
pent-4-enoyl pyridine-3-carboxylate
CID 175164052
dodecanoyl pyridine-3-carboxylate
CID 23450156
hex-5-enoyl pyridine-3-carboxylate
CID 175156947
(111C)methyl pyridine-3-carboxylate
CID 11309537
bis(pyridine-3-carboxylate);ruthenium(2+)
CID 87535471
neodymium(3+);pyridine-3-carboxylate
CID 23619365
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate?
The IUPAC name of dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate (CID 87838126) is dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate.
What is the SMILES notation for dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate?
The canonical SMILES for dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate is O=C([O-])CC(CC(=O)OC(=O)c1cccnc1)(OO)C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate?
The InChIKey is RUTPDVMBABUINJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H11NO9.2K/c14-8(15)4-12(22-20,11(18)19)5-9(16)21-10(17)7-2-1-3-13-6-7;;/h1-3,6,20H,4-5H2,(H,14,15)(H,18,19);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate?
dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate has a molecular weight of 389.40 g/mol, XLogP of -8.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate is sourced from PubChem (CID 87838126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).