3-azido-4-methoxy-5-methyloxolan-2-one

C6H9N3O3 — CID 74429892

IUPAC3-azido-4-methoxy-5-methyloxolan-2-one
SMILESCOC1C(C)OC(=O)C1N=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-3-5(11-2)4(8-9-7)6(10)12-3/h3-5H,1-2H3
InChIKeyMCAKXULKLDWYMD-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.63
Rot. Bonds2

About 3-azido-4-methoxy-5-methyloxolan-2-one

3-azido-4-methoxy-5-methyloxolan-2-one (PubChem CID 74429892) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-azido-4-methoxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-azido-4-methoxy-5-methyloxolan-2-one
PubChem CID74429892
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name3-azido-4-methoxy-5-methyloxolan-2-one
SMILESCOC1C(C)OC(=O)C1N=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-3-5(11-2)4(8-9-7)6(10)12-3/h3-5H,1-2H3
InChIKeyMCAKXULKLDWYMD-UHFFFAOYSA-N
XLogP0.63
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
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-azido-4-methoxy-5-methyloxolan-2-one?
The IUPAC name of 3-azido-4-methoxy-5-methyloxolan-2-one (CID 74429892) is 3-azido-4-methoxy-5-methyloxolan-2-one.
What is the SMILES notation for 3-azido-4-methoxy-5-methyloxolan-2-one?
The canonical SMILES for 3-azido-4-methoxy-5-methyloxolan-2-one is COC1C(C)OC(=O)C1N=[N+]=[N-].
What is the InChIKey of 3-azido-4-methoxy-5-methyloxolan-2-one?
The InChIKey is MCAKXULKLDWYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-3-5(11-2)4(8-9-7)6(10)12-3/h3-5H,1-2H3.
What are the key properties of 3-azido-4-methoxy-5-methyloxolan-2-one?
3-azido-4-methoxy-5-methyloxolan-2-one has a molecular weight of 171.16 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-4-methoxy-5-methyloxolan-2-one is sourced from PubChem (CID 74429892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).