2-methyl-2-(octan-2-yldiazenyl)propanenitrile

C12H23N3 — CID 21387192

IUPAC2-methyl-2-(octan-2-yldiazenyl)propanenitrile
SMILESCCCCCCC(C)/N=N/C(C)(C)C#N
InChIInChI=1S/C12H23N3/c1-5-6-7-8-9-11(2)14-15-12(3,4)10-13/h11H,5-9H2,1-4H3/b15-14+
InChIKeyAGQBIIKSQSCHFQ-CCEZHUSRSA-N
MW209.34 g/mol
LogP4.10
Rot. Bonds7

About 2-methyl-2-(octan-2-yldiazenyl)propanenitrile

2-methyl-2-(octan-2-yldiazenyl)propanenitrile (PubChem CID 21387192) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-methyl-2-(octan-2-yldiazenyl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(octan-2-yldiazenyl)propanenitrile
PubChem CID21387192
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-methyl-2-(octan-2-yldiazenyl)propanenitrile
SMILESCCCCCCC(C)/N=N/C(C)(C)C#N
InChIInChI=1S/C12H23N3/c1-5-6-7-8-9-11(2)14-15-12(3,4)10-13/h11H,5-9H2,1-4H3/b15-14+
InChIKeyAGQBIIKSQSCHFQ-CCEZHUSRSA-N
XLogP4.10
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(octan-2-yldiazenyl)propanenitrile?
The IUPAC name of 2-methyl-2-(octan-2-yldiazenyl)propanenitrile (CID 21387192) is 2-methyl-2-(octan-2-yldiazenyl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(octan-2-yldiazenyl)propanenitrile?
The canonical SMILES for 2-methyl-2-(octan-2-yldiazenyl)propanenitrile is CCCCCCC(C)/N=N/C(C)(C)C#N.
What is the InChIKey of 2-methyl-2-(octan-2-yldiazenyl)propanenitrile?
The InChIKey is AGQBIIKSQSCHFQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-6-7-8-9-11(2)14-15-12(3,4)10-13/h11H,5-9H2,1-4H3/b15-14+.
What are the key properties of 2-methyl-2-(octan-2-yldiazenyl)propanenitrile?
2-methyl-2-(octan-2-yldiazenyl)propanenitrile has a molecular weight of 209.34 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(octan-2-yldiazenyl)propanenitrile is sourced from PubChem (CID 21387192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).