2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide

C8H10N2O4 — CID 171867675

IUPAC2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide
SMILESNC(=O)C(O)C(O)c1ccc[n+]([O-])c1
InChIInChI=1S/C8H10N2O4/c9-8(13)7(12)6(11)5-2-1-3-10(14)4-5/h1-4,6-7,11-12H,(H2,9,13)
InChIKeyOYGITBASDVHDIN-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.80
Rot. Bonds3

About 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide

2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide (PubChem CID 171867675) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide.

Molecular Properties

Compound Name2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide
PubChem CID171867675
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide
SMILESNC(=O)C(O)C(O)c1ccc[n+]([O-])c1
InChIInChI=1S/C8H10N2O4/c9-8(13)7(12)6(11)5-2-1-3-10(14)4-5/h1-4,6-7,11-12H,(H2,9,13)
InChIKeyOYGITBASDVHDIN-UHFFFAOYSA-N
XLogP-1.80
TPSA110.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide?
The IUPAC name of 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide (CID 171867675) is 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide.
What is the SMILES notation for 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide?
The canonical SMILES for 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide is NC(=O)C(O)C(O)c1ccc[n+]([O-])c1.
What is the InChIKey of 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide?
The InChIKey is OYGITBASDVHDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c9-8(13)7(12)6(11)5-2-1-3-10(14)4-5/h1-4,6-7,11-12H,(H2,9,13).
What are the key properties of 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide?
2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide has a molecular weight of 198.18 g/mol, XLogP of -1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanamide is sourced from PubChem (CID 171867675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).