1-azido-1-ethoxy-1,4-dihydroxybutan-2-one

C6H11N3O4 — CID 175107112

IUPAC1-azido-1-ethoxy-1,4-dihydroxybutan-2-one
SMILESCCOC(O)(N=[N+]=[N-])C(=O)CCO
InChIInChI=1S/C6H11N3O4/c1-2-13-6(12,8-9-7)5(11)3-4-10/h10,12H,2-4H2,1H3
InChIKeyCZLKASHYURYLMY-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.07
Rot. Bonds6

About 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one

1-azido-1-ethoxy-1,4-dihydroxybutan-2-one (PubChem CID 175107112) has the molecular formula C6H11N3O4 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one.

Molecular Properties

Compound Name1-azido-1-ethoxy-1,4-dihydroxybutan-2-one
PubChem CID175107112
Molecular FormulaC6H11N3O4
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC Name1-azido-1-ethoxy-1,4-dihydroxybutan-2-one
SMILESCCOC(O)(N=[N+]=[N-])C(=O)CCO
InChIInChI=1S/C6H11N3O4/c1-2-13-6(12,8-9-7)5(11)3-4-10/h10,12H,2-4H2,1H3
InChIKeyCZLKASHYURYLMY-UHFFFAOYSA-N
XLogP-0.07
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one?
The IUPAC name of 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one (CID 175107112) is 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one.
What is the SMILES notation for 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one?
The canonical SMILES for 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one is CCOC(O)(N=[N+]=[N-])C(=O)CCO.
What is the InChIKey of 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one?
The InChIKey is CZLKASHYURYLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O4/c1-2-13-6(12,8-9-7)5(11)3-4-10/h10,12H,2-4H2,1H3.
What are the key properties of 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one?
1-azido-1-ethoxy-1,4-dihydroxybutan-2-one has a molecular weight of 189.17 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-1-ethoxy-1,4-dihydroxybutan-2-one is sourced from PubChem (CID 175107112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).