3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one

C9H12N4O3 — CID 171878973

IUPAC3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C9H12N4O3/c10-13-12-4-2-8(15)9(16)6-5-11-3-1-7(6)14/h1,3,5,8-9,15-16H,2,4H2,(H,11,14)
InChIKeyJYOWKZUEVVHKTI-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.47
Rot. Bonds5

About 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one

3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one (PubChem CID 171878973) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one
PubChem CID171878973
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C9H12N4O3/c10-13-12-4-2-8(15)9(16)6-5-11-3-1-7(6)14/h1,3,5,8-9,15-16H,2,4H2,(H,11,14)
InChIKeyJYOWKZUEVVHKTI-UHFFFAOYSA-N
XLogP0.47
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one?
The IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one (CID 171878973) is 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one is [N-]=[N+]=NCCC(O)C(O)c1c[nH]ccc1=O.
What is the InChIKey of 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one?
The InChIKey is JYOWKZUEVVHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c10-13-12-4-2-8(15)9(16)6-5-11-3-1-7(6)14/h1,3,5,8-9,15-16H,2,4H2,(H,11,14).
What are the key properties of 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one?
3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one has a molecular weight of 224.22 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azido-1,2-dihydroxybutyl)-1H-pyridin-4-one is sourced from PubChem (CID 171878973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).