4,4-dimethyl-2-phenyldiazenylpentanenitrile

C13H17N3 — CID 67922022

IUPAC4,4-dimethyl-2-phenyldiazenylpentanenitrile
SMILESCC(C)(C)CC(C#N)/N=N/c1ccccc1
InChIInChI=1S/C13H17N3/c1-13(2,3)9-12(10-14)16-15-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/b16-15+
InChIKeyLKXZZMSBFADYCI-FOCLMDBBSA-N
MW215.30 g/mol
LogP4.10
Rot. Bonds3

About 4,4-dimethyl-2-phenyldiazenylpentanenitrile

4,4-dimethyl-2-phenyldiazenylpentanenitrile (PubChem CID 67922022) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4,4-dimethyl-2-phenyldiazenylpentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-phenyldiazenylpentanenitrile
PubChem CID67922022
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4,4-dimethyl-2-phenyldiazenylpentanenitrile
SMILESCC(C)(C)CC(C#N)/N=N/c1ccccc1
InChIInChI=1S/C13H17N3/c1-13(2,3)9-12(10-14)16-15-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/b16-15+
InChIKeyLKXZZMSBFADYCI-FOCLMDBBSA-N
XLogP4.10
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
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': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-phenyldiazenylpropanedinitrile
CID 23618089
[4-(2,2-dimethylpropyl)phenyl]-phenyldiazene
CID 134551069
2-[phenyl(phenyldiazenyl)methyl]propanedinitrile
CID 19435
hydrogen peroxide;2-methyl-3-phenyldiazenylpropanenitrile
CID 88713139
diphenyldiazene;oxalonitrile
CID 174439181
(2R)-2-cyano-2-phenyldiazenylacetamide
CID 98111479
3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile
CID 62648165
(3-tert-butylphenyl)-phenyldiazene
CID 141467290
phenyl-(4,4,4-trifluoro-1-phenylbutan-2-yl)diazene
CID 132545724
[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1-phenylethyl]-phenyldiazene
CID 91368914
(4-phenyldiazenylphenyl)iminocyanamide
CID 4616332
2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
CID 170357738

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-phenyldiazenylpentanenitrile?
The IUPAC name of 4,4-dimethyl-2-phenyldiazenylpentanenitrile (CID 67922022) is 4,4-dimethyl-2-phenyldiazenylpentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-phenyldiazenylpentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-phenyldiazenylpentanenitrile is CC(C)(C)CC(C#N)/N=N/c1ccccc1.
What is the InChIKey of 4,4-dimethyl-2-phenyldiazenylpentanenitrile?
The InChIKey is LKXZZMSBFADYCI-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(2,3)9-12(10-14)16-15-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/b16-15+.
What are the key properties of 4,4-dimethyl-2-phenyldiazenylpentanenitrile?
4,4-dimethyl-2-phenyldiazenylpentanenitrile has a molecular weight of 215.30 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-phenyldiazenylpentanenitrile is sourced from PubChem (CID 67922022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).