2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid

C12H11NO9 — CID 57477005

IUPAC2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid
SMILESO=C(O)CC(CC(=O)OC(=O)c1cccnc1)(OO)C(=O)O
InChIInChI=1S/C12H11NO9/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)
InChIKeyZJUWUPGZVCZBGX-UHFFFAOYSA-N
MW313.22 g/mol
LogP-0.06
Rot. Bonds7

About 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid

2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid (PubChem CID 57477005) has the molecular formula C12H11NO9 and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid
PubChem CID57477005
Molecular FormulaC12H11NO9
Molecular Weight313.22 g/mol
Exact Mass313.04
IUPAC Name2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid
SMILESO=C(O)CC(CC(=O)OC(=O)c1cccnc1)(OO)C(=O)O
InChIInChI=1S/C12H11NO9/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)
InChIKeyZJUWUPGZVCZBGX-UHFFFAOYSA-N
XLogP-0.06
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate
CID 87838126
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
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
hydroxycarbamoyl pyridine-3-carboxylate
CID 91185669
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid (CID 57477005) is 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid is O=C(O)CC(CC(=O)OC(=O)c1cccnc1)(OO)C(=O)O.
What is the InChIKey of 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid?
The InChIKey is ZJUWUPGZVCZBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO9/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).
What are the key properties of 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid?
2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid has a molecular weight of 313.22 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid is sourced from PubChem (CID 57477005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).