1-azido-5,5,7-trimethyloctane

C11H23N3 — CID 20706506

IUPAC1-azido-5,5,7-trimethyloctane
SMILESCC(C)CC(C)(C)CCCCN=[N+]=[N-]
InChIInChI=1S/C11H23N3/c1-10(2)9-11(3,4)7-5-6-8-13-14-12/h10H,5-9H2,1-4H3
InChIKeyHUNCTJLRLLBHNL-UHFFFAOYSA-N
MW197.33 g/mol
LogP4.54
Rot. Bonds7

About 1-azido-5,5,7-trimethyloctane

1-azido-5,5,7-trimethyloctane (PubChem CID 20706506) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is 1-azido-5,5,7-trimethyloctane.

Molecular Properties

Compound Name1-azido-5,5,7-trimethyloctane
PubChem CID20706506
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC Name1-azido-5,5,7-trimethyloctane
SMILESCC(C)CC(C)(C)CCCCN=[N+]=[N-]
InChIInChI=1S/C11H23N3/c1-10(2)9-11(3,4)7-5-6-8-13-14-12/h10H,5-9H2,1-4H3
InChIKeyHUNCTJLRLLBHNL-UHFFFAOYSA-N
XLogP4.54
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-5,5,7-trimethyloctane?
The IUPAC name of 1-azido-5,5,7-trimethyloctane (CID 20706506) is 1-azido-5,5,7-trimethyloctane.
What is the SMILES notation for 1-azido-5,5,7-trimethyloctane?
The canonical SMILES for 1-azido-5,5,7-trimethyloctane is CC(C)CC(C)(C)CCCCN=[N+]=[N-].
What is the InChIKey of 1-azido-5,5,7-trimethyloctane?
The InChIKey is HUNCTJLRLLBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3/c1-10(2)9-11(3,4)7-5-6-8-13-14-12/h10H,5-9H2,1-4H3.
What are the key properties of 1-azido-5,5,7-trimethyloctane?
1-azido-5,5,7-trimethyloctane has a molecular weight of 197.33 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-5,5,7-trimethyloctane is sourced from PubChem (CID 20706506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).