6-azido-2,2-dimethylhexanenitrile

C8H14N4 — CID 106713147

IUPAC6-azido-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN=[N+]=[N-]
InChIInChI=1S/C8H14N4/c1-8(2,7-9)5-3-4-6-11-12-10/h3-6H2,1-2H3
InChIKeyCQQGCXMMZWFFFL-UHFFFAOYSA-N
MW166.23 g/mol
LogP3.02
Rot. Bonds5

About 6-azido-2,2-dimethylhexanenitrile

6-azido-2,2-dimethylhexanenitrile (PubChem CID 106713147) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 6-azido-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-azido-2,2-dimethylhexanenitrile
PubChem CID106713147
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name6-azido-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN=[N+]=[N-]
InChIInChI=1S/C8H14N4/c1-8(2,7-9)5-3-4-6-11-12-10/h3-6H2,1-2H3
InChIKeyCQQGCXMMZWFFFL-UHFFFAOYSA-N
XLogP3.02
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

5-azido-2,2-dimethylpentanenitrile
CID 65255997
1-azido-5-ethyl-5-methylheptane
CID 151097241
2-(3-azidopropylamino)-2-methylheptanenitrile
CID 80557277
1,14-diazidotetradecane
CID 146463967
2-(2-azidoethyl)-2-prop-1-enylpropanedinitrile
CID 71377593
2-(3-azidopropylamino)-2-ethylhexanenitrile
CID 66189690
1-azidotriacontane
CID 71752669
ethyl 2-anilino-6-azido-2-cyanohexanoate
CID 172561805
1-azido-7,7-dimethyloct-4-yne
CID 172538578
6-azido-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-ol
CID 150637260
2-(3-azidopropylamino)-2-cyclopentylpropanenitrile
CID 66188885
2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile
CID 66190668

Frequently Asked Questions

What is the IUPAC name of 6-azido-2,2-dimethylhexanenitrile?
The IUPAC name of 6-azido-2,2-dimethylhexanenitrile (CID 106713147) is 6-azido-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-azido-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-azido-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCN=[N+]=[N-].
What is the InChIKey of 6-azido-2,2-dimethylhexanenitrile?
The InChIKey is CQQGCXMMZWFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-8(2,7-9)5-3-4-6-11-12-10/h3-6H2,1-2H3.
What are the key properties of 6-azido-2,2-dimethylhexanenitrile?
6-azido-2,2-dimethylhexanenitrile has a molecular weight of 166.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).