1-azido-6,6-dimethylheptane

C9H19N3 — CID 58896049

IUPAC1-azido-6,6-dimethylheptane
SMILESCC(C)(C)CCCCCN=[N+]=[N-]
InChIInChI=1S/C9H19N3/c1-9(2,3)7-5-4-6-8-11-12-10/h4-8H2,1-3H3
InChIKeyVRMHRVCONILTKI-UHFFFAOYSA-N
MW169.27 g/mol
LogP3.90
Rot. Bonds5

About 1-azido-6,6-dimethylheptane

1-azido-6,6-dimethylheptane (PubChem CID 58896049) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 1-azido-6,6-dimethylheptane.

Molecular Properties

Compound Name1-azido-6,6-dimethylheptane
PubChem CID58896049
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name1-azido-6,6-dimethylheptane
SMILESCC(C)(C)CCCCCN=[N+]=[N-]
InChIInChI=1S/C9H19N3/c1-9(2,3)7-5-4-6-8-11-12-10/h4-8H2,1-3H3
InChIKeyVRMHRVCONILTKI-UHFFFAOYSA-N
XLogP3.90
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 53.90
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-6,6-dimethylheptane?
The IUPAC name of 1-azido-6,6-dimethylheptane (CID 58896049) is 1-azido-6,6-dimethylheptane.
What is the SMILES notation for 1-azido-6,6-dimethylheptane?
The canonical SMILES for 1-azido-6,6-dimethylheptane is CC(C)(C)CCCCCN=[N+]=[N-].
What is the InChIKey of 1-azido-6,6-dimethylheptane?
The InChIKey is VRMHRVCONILTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-9(2,3)7-5-4-6-8-11-12-10/h4-8H2,1-3H3.
What are the key properties of 1-azido-6,6-dimethylheptane?
1-azido-6,6-dimethylheptane has a molecular weight of 169.27 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-6,6-dimethylheptane is sourced from PubChem (CID 58896049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).