hydroxycarbamoyl pyridine-3-carboxylate

C7H6N2O4 — CID 91185669

IUPAChydroxycarbamoyl pyridine-3-carboxylate
SMILESO=C(NO)OC(=O)c1cccnc1
InChIInChI=1S/C7H6N2O4/c10-6(13-7(11)9-12)5-2-1-3-8-4-5/h1-4,12H,(H,9,11)
InChIKeyMLIALXNZNKIBSG-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.34
Rot. Bonds1

About hydroxycarbamoyl pyridine-3-carboxylate

hydroxycarbamoyl pyridine-3-carboxylate (PubChem CID 91185669) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is hydroxycarbamoyl pyridine-3-carboxylate.

Molecular Properties

Compound Namehydroxycarbamoyl pyridine-3-carboxylate
PubChem CID91185669
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Namehydroxycarbamoyl pyridine-3-carboxylate
SMILESO=C(NO)OC(=O)c1cccnc1
InChIInChI=1S/C7H6N2O4/c10-6(13-7(11)9-12)5-2-1-3-8-4-5/h1-4,12H,(H,9,11)
InChIKeyMLIALXNZNKIBSG-UHFFFAOYSA-N
XLogP0.34
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
(111C)methyl pyridine-3-carboxylate
CID 11309537
CID 22254315
CID 22254315
hydrazinyl pyridine-3-carboxylate
CID 22603598
methylsulfanyl pyridine-3-carboxylate
CID 143338769
(propan-2-ylamino) pyridine-3-carboxylate
CID 144881639
neodymium(3+);pyridine-3-carboxylate
CID 23619365
bis(pyridine-3-carboxylate);ruthenium(2+)
CID 87535471
pent-4-enoyl pyridine-3-carboxylate
CID 175164052
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588

Frequently Asked Questions

What is the IUPAC name of hydroxycarbamoyl pyridine-3-carboxylate?
The IUPAC name of hydroxycarbamoyl pyridine-3-carboxylate (CID 91185669) is hydroxycarbamoyl pyridine-3-carboxylate.
What is the SMILES notation for hydroxycarbamoyl pyridine-3-carboxylate?
The canonical SMILES for hydroxycarbamoyl pyridine-3-carboxylate is O=C(NO)OC(=O)c1cccnc1.
What is the InChIKey of hydroxycarbamoyl pyridine-3-carboxylate?
The InChIKey is MLIALXNZNKIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c10-6(13-7(11)9-12)5-2-1-3-8-4-5/h1-4,12H,(H,9,11).
What are the key properties of hydroxycarbamoyl pyridine-3-carboxylate?
hydroxycarbamoyl pyridine-3-carboxylate has a molecular weight of 182.14 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxycarbamoyl pyridine-3-carboxylate is sourced from PubChem (CID 91185669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).