3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol

C12H12N4O4 — CID 170826852

IUPAC3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(O)c(-c2ccno2)c1
InChIInChI=1S/C12H12N4O4/c13-16-14-6-10(18)12(19)7-1-2-9(17)8(5-7)11-3-4-15-20-11/h1-5,10,12,17-19H,6H2
InChIKeyVXAHLYMALAPOAQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.75
Rot. Bonds5

About 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol

3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol (PubChem CID 170826852) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol
PubChem CID170826852
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(O)c(-c2ccno2)c1
InChIInChI=1S/C12H12N4O4/c13-16-14-6-10(18)12(19)7-1-2-9(17)8(5-7)11-3-4-15-20-11/h1-5,10,12,17-19H,6H2
InChIKeyVXAHLYMALAPOAQ-UHFFFAOYSA-N
XLogP1.75
TPSA135.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol (CID 170826852) is 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccc(O)c(-c2ccno2)c1.
What is the InChIKey of 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol?
The InChIKey is VXAHLYMALAPOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-16-14-6-10(18)12(19)7-1-2-9(17)8(5-7)11-3-4-15-20-11/h1-5,10,12,17-19H,6H2.
What are the key properties of 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol?
3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol has a molecular weight of 276.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170826852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).