2-(diazidomethoxy)butane;oxolane

C9H18N6O2 — CID 175458633

IUPAC2-(diazidomethoxy)butane;oxolane
SMILESC1CCOC1.CCC(C)OC(N=[N+]=[N-])N=[N+]=[N-]
InChIInChI=1S/C5H10N6O.C4H8O/c1-3-4(2)12-5(8-10-6)9-11-7;1-2-4-5-3-1/h4-5H,3H2,1-2H3;1-4H2
InChIKeyJEEOOHAWZZLLSX-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.50
Rot. Bonds5

About 2-(diazidomethoxy)butane;oxolane

2-(diazidomethoxy)butane;oxolane (PubChem CID 175458633) has the molecular formula C9H18N6O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(diazidomethoxy)butane;oxolane.

Molecular Properties

Compound Name2-(diazidomethoxy)butane;oxolane
PubChem CID175458633
Molecular FormulaC9H18N6O2
Molecular Weight242.28 g/mol
Exact Mass242.15
IUPAC Name2-(diazidomethoxy)butane;oxolane
SMILESC1CCOC1.CCC(C)OC(N=[N+]=[N-])N=[N+]=[N-]
InChIInChI=1S/C5H10N6O.C4H8O/c1-3-4(2)12-5(8-10-6)9-11-7;1-2-4-5-3-1/h4-5H,3H2,1-2H3;1-4H2
InChIKeyJEEOOHAWZZLLSX-UHFFFAOYSA-N
XLogP3.50
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.50
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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Related Compounds

2-methylpropane;oxolane
CID 70603205
2-chloropropane;oxolane
CID 159770837
azane;2-butan-2-yloxybutane
CID 87187028
2-methylpropane;oxane
CID 91454058
2-(azidomethyl)-3-ethyloxirane;oxolane
CID 174876152
1-ethoxyethanol;oxolane
CID 174868802
(4R)-3-azido-4-methylhexane
CID 54477838
ethane;2-methylpropane;oxane
CID 91157399
oxolane;propan-2-ol
CID 22597222
diethyl 2-methylpropanedioate;oxolane
CID 174718682
ethanol;oxolane;hydrochloride
CID 23103637
2-butan-2-yloxybutane;ethanol
CID 88614162

Frequently Asked Questions

What is the IUPAC name of 2-(diazidomethoxy)butane;oxolane?
The IUPAC name of 2-(diazidomethoxy)butane;oxolane (CID 175458633) is 2-(diazidomethoxy)butane;oxolane.
What is the SMILES notation for 2-(diazidomethoxy)butane;oxolane?
The canonical SMILES for 2-(diazidomethoxy)butane;oxolane is C1CCOC1.CCC(C)OC(N=[N+]=[N-])N=[N+]=[N-].
What is the InChIKey of 2-(diazidomethoxy)butane;oxolane?
The InChIKey is JEEOOHAWZZLLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N6O.C4H8O/c1-3-4(2)12-5(8-10-6)9-11-7;1-2-4-5-3-1/h4-5H,3H2,1-2H3;1-4H2.
What are the key properties of 2-(diazidomethoxy)butane;oxolane?
2-(diazidomethoxy)butane;oxolane has a molecular weight of 242.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diazidomethoxy)butane;oxolane is sourced from PubChem (CID 175458633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).