1-azido-3,3-dimethylbutane

C6H13N3 — CID 13088374

IUPAC1-azido-3,3-dimethylbutane
SMILESCC(C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C6H13N3/c1-6(2,3)4-5-8-9-7/h4-5H2,1-3H3
InChIKeyJSXWSVUHDJNFKB-UHFFFAOYSA-N
MW127.19 g/mol
LogP2.73
Rot. Bonds2

About 1-azido-3,3-dimethylbutane

1-azido-3,3-dimethylbutane (PubChem CID 13088374) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-azido-3,3-dimethylbutane.

Molecular Properties

Compound Name1-azido-3,3-dimethylbutane
PubChem CID13088374
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name1-azido-3,3-dimethylbutane
SMILESCC(C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C6H13N3/c1-6(2,3)4-5-8-9-7/h4-5H2,1-3H3
InChIKeyJSXWSVUHDJNFKB-UHFFFAOYSA-N
XLogP2.73
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 52.73
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-3,3-dimethylbutane?
The IUPAC name of 1-azido-3,3-dimethylbutane (CID 13088374) is 1-azido-3,3-dimethylbutane.
What is the SMILES notation for 1-azido-3,3-dimethylbutane?
The canonical SMILES for 1-azido-3,3-dimethylbutane is CC(C)(C)CCN=[N+]=[N-].
What is the InChIKey of 1-azido-3,3-dimethylbutane?
The InChIKey is JSXWSVUHDJNFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-6(2,3)4-5-8-9-7/h4-5H2,1-3H3.
What are the key properties of 1-azido-3,3-dimethylbutane?
1-azido-3,3-dimethylbutane has a molecular weight of 127.19 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3,3-dimethylbutane is sourced from PubChem (CID 13088374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).