5-azido-2,2-dimethylpentanenitrile

C7H12N4 — CID 65255997

IUPAC5-azido-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN=[N+]=[N-]
InChIInChI=1S/C7H12N4/c1-7(2,6-8)4-3-5-10-11-9/h3-5H2,1-2H3
InChIKeyXHPDZVQGHWDSGC-UHFFFAOYSA-N
MW152.20 g/mol
LogP2.63
Rot. Bonds4

About 5-azido-2,2-dimethylpentanenitrile

5-azido-2,2-dimethylpentanenitrile (PubChem CID 65255997) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 5-azido-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-azido-2,2-dimethylpentanenitrile
PubChem CID65255997
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name5-azido-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN=[N+]=[N-]
InChIInChI=1S/C7H12N4/c1-7(2,6-8)4-3-5-10-11-9/h3-5H2,1-2H3
InChIKeyXHPDZVQGHWDSGC-UHFFFAOYSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 5-azido-2,2-dimethylpentanenitrile?
The IUPAC name of 5-azido-2,2-dimethylpentanenitrile (CID 65255997) is 5-azido-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-azido-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-azido-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCN=[N+]=[N-].
What is the InChIKey of 5-azido-2,2-dimethylpentanenitrile?
The InChIKey is XHPDZVQGHWDSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c1-7(2,6-8)4-3-5-10-11-9/h3-5H2,1-2H3.
What are the key properties of 5-azido-2,2-dimethylpentanenitrile?
5-azido-2,2-dimethylpentanenitrile has a molecular weight of 152.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).