1-azido-1-tert-butylperoxy-3-methylbutane

C9H19N3O2 — CID 102098078

IUPAC1-azido-1-tert-butylperoxy-3-methylbutane
SMILESCC(C)CC(N=[N+]=[N-])OOC(C)(C)C
InChIInChI=1S/C9H19N3O2/c1-7(2)6-8(11-12-10)13-14-9(3,4)5/h7-8H,6H2,1-5H3
InChIKeyADUSSKMVOSFTSY-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.42
Rot. Bonds5

About 1-azido-1-tert-butylperoxy-3-methylbutane

1-azido-1-tert-butylperoxy-3-methylbutane (PubChem CID 102098078) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-azido-1-tert-butylperoxy-3-methylbutane.

Molecular Properties

Compound Name1-azido-1-tert-butylperoxy-3-methylbutane
PubChem CID102098078
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name1-azido-1-tert-butylperoxy-3-methylbutane
SMILESCC(C)CC(N=[N+]=[N-])OOC(C)(C)C
InChIInChI=1S/C9H19N3O2/c1-7(2)6-8(11-12-10)13-14-9(3,4)5/h7-8H,6H2,1-5H3
InChIKeyADUSSKMVOSFTSY-UHFFFAOYSA-N
XLogP3.42
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.42
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-azido-1-tert-butylperoxy-3-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azido-1-tert-butylperoxy-3-methylbutane?
The IUPAC name of 1-azido-1-tert-butylperoxy-3-methylbutane (CID 102098078) is 1-azido-1-tert-butylperoxy-3-methylbutane.
What is the SMILES notation for 1-azido-1-tert-butylperoxy-3-methylbutane?
The canonical SMILES for 1-azido-1-tert-butylperoxy-3-methylbutane is CC(C)CC(N=[N+]=[N-])OOC(C)(C)C.
What is the InChIKey of 1-azido-1-tert-butylperoxy-3-methylbutane?
The InChIKey is ADUSSKMVOSFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-7(2)6-8(11-12-10)13-14-9(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 1-azido-1-tert-butylperoxy-3-methylbutane?
1-azido-1-tert-butylperoxy-3-methylbutane has a molecular weight of 201.27 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-1-tert-butylperoxy-3-methylbutane is sourced from PubChem (CID 102098078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).