3-(azidomethyl)-2,2-dimethyloxirane

C5H9N3O — CID 45120427

IUPAC3-(azidomethyl)-2,2-dimethyloxirane
SMILESCC1(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C5H9N3O/c1-5(2)4(9-5)3-7-8-6/h4H,3H2,1-2H3
InChIKeyLVJWNVXVUHQCPV-UHFFFAOYSA-N
MW127.15 g/mol
LogP1.47
Rot. Bonds2

About 3-(azidomethyl)-2,2-dimethyloxirane

3-(azidomethyl)-2,2-dimethyloxirane (PubChem CID 45120427) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 3-(azidomethyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(azidomethyl)-2,2-dimethyloxirane
PubChem CID45120427
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name3-(azidomethyl)-2,2-dimethyloxirane
SMILESCC1(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C5H9N3O/c1-5(2)4(9-5)3-7-8-6/h4H,3H2,1-2H3
InChIKeyLVJWNVXVUHQCPV-UHFFFAOYSA-N
XLogP1.47
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(azidomethyl)-2,2-dimethyloxirane (CID 45120427) is 3-(azidomethyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(azidomethyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(azidomethyl)-2,2-dimethyloxirane is CC1(C)OC1CN=[N+]=[N-].
What is the InChIKey of 3-(azidomethyl)-2,2-dimethyloxirane?
The InChIKey is LVJWNVXVUHQCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c1-5(2)4(9-5)3-7-8-6/h4H,3H2,1-2H3.
What are the key properties of 3-(azidomethyl)-2,2-dimethyloxirane?
3-(azidomethyl)-2,2-dimethyloxirane has a molecular weight of 127.15 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-2,2-dimethyloxirane is sourced from PubChem (CID 45120427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).