2-(azidomethyl)-3-ethyloxirane;oxolane

C9H17N3O2 — CID 174876152

IUPAC2-(azidomethyl)-3-ethyloxirane;oxolane
SMILESC1CCOC1.CCC1OC1CN=[N+]=[N-]
InChIInChI=1S/C5H9N3O.C4H8O/c1-2-4-5(9-4)3-7-8-6;1-2-4-5-3-1/h4-5H,2-3H2,1H3;1-4H2
InChIKeyFXYYFVWDBIMWCS-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.27
Rot. Bonds3

About 2-(azidomethyl)-3-ethyloxirane;oxolane

2-(azidomethyl)-3-ethyloxirane;oxolane (PubChem CID 174876152) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(azidomethyl)-3-ethyloxirane;oxolane.

Molecular Properties

Compound Name2-(azidomethyl)-3-ethyloxirane;oxolane
PubChem CID174876152
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-(azidomethyl)-3-ethyloxirane;oxolane
SMILESC1CCOC1.CCC1OC1CN=[N+]=[N-]
InChIInChI=1S/C5H9N3O.C4H8O/c1-2-4-5(9-4)3-7-8-6;1-2-4-5-3-1/h4-5H,2-3H2,1H3;1-4H2
InChIKeyFXYYFVWDBIMWCS-UHFFFAOYSA-N
XLogP2.27
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(azidomethyl)-6-ethyloxane-3,4,5-triol
CID 71122120
(2S,3S,4S,5R,6S)-2-(azidomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008658
2-(diazidomethoxy)butane;oxolane
CID 175458633
(2R,3S,4S,5R,6S)-2-(azidomethyl)-3,4,5,6-tetramethoxyoxane
CID 101153108
3-azido-2-(azidomethyl)oxane
CID 141004625
(2S,3S,4S)-2-(azidomethyl)-5-methyloxolane-3,4-diol
CID 164952403
(2R,4R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 153454209
2-(azidomethyl)-1,3-dioxolane
CID 19934523
(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane
CID 123600464
(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol
CID 139575508
(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trimethoxyoxan-2-ol
CID 101153112
(2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane
CID 59036365

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-3-ethyloxirane;oxolane?
The IUPAC name of 2-(azidomethyl)-3-ethyloxirane;oxolane (CID 174876152) is 2-(azidomethyl)-3-ethyloxirane;oxolane.
What is the SMILES notation for 2-(azidomethyl)-3-ethyloxirane;oxolane?
The canonical SMILES for 2-(azidomethyl)-3-ethyloxirane;oxolane is C1CCOC1.CCC1OC1CN=[N+]=[N-].
What is the InChIKey of 2-(azidomethyl)-3-ethyloxirane;oxolane?
The InChIKey is FXYYFVWDBIMWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O.C4H8O/c1-2-4-5(9-4)3-7-8-6;1-2-4-5-3-1/h4-5H,2-3H2,1H3;1-4H2.
What are the key properties of 2-(azidomethyl)-3-ethyloxirane;oxolane?
2-(azidomethyl)-3-ethyloxirane;oxolane has a molecular weight of 199.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-3-ethyloxirane;oxolane is sourced from PubChem (CID 174876152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).