1-azido-1-methylcyclobutane

C5H9N3 — CID 126726881

IUPAC1-azido-1-methylcyclobutane
SMILESCC1(N=[N+]=[N-])CCC1
InChIInChI=1S/C5H9N3/c1-5(7-8-6)3-2-4-5/h2-4H2,1H3
InChIKeyCXEJDGFIIOVPIG-UHFFFAOYSA-N
MW111.15 g/mol
LogP2.24
Rot. Bonds1

About 1-azido-1-methylcyclobutane

1-azido-1-methylcyclobutane (PubChem CID 126726881) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 1-azido-1-methylcyclobutane.

Molecular Properties

Compound Name1-azido-1-methylcyclobutane
PubChem CID126726881
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name1-azido-1-methylcyclobutane
SMILESCC1(N=[N+]=[N-])CCC1
InChIInChI=1S/C5H9N3/c1-5(7-8-6)3-2-4-5/h2-4H2,1H3
InChIKeyCXEJDGFIIOVPIG-UHFFFAOYSA-N
XLogP2.24
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-azido-1-methylcyclobutane?
The IUPAC name of 1-azido-1-methylcyclobutane (CID 126726881) is 1-azido-1-methylcyclobutane.
What is the SMILES notation for 1-azido-1-methylcyclobutane?
The canonical SMILES for 1-azido-1-methylcyclobutane is CC1(N=[N+]=[N-])CCC1.
What is the InChIKey of 1-azido-1-methylcyclobutane?
The InChIKey is CXEJDGFIIOVPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-5(7-8-6)3-2-4-5/h2-4H2,1H3.
What are the key properties of 1-azido-1-methylcyclobutane?
1-azido-1-methylcyclobutane has a molecular weight of 111.15 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-1-methylcyclobutane is sourced from PubChem (CID 126726881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).