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-(2-Phenyldiazenyl)propanedinitrile
CID 22347
(o-Tolylazo)malononitrile
CID 21605
(m-Tolylazo)malononitrile
CID 19497
(p-Tolylazo)malononitrile
CID 21604
Methyl(phenylazo)malononitrile
CID 19297
Methyl(p-tolylazo)malononitrile
CID 19299
Methyl(m-tolylazo)malononitrile
CID 19298
Ethyl(phenylazo)malononitrile
CID 19303
Ethyl(o-tolylazo)malononitrile
CID 19304
Ethyl(m-tolylazo)malononitrile
CID 19305
Ethyl(p-tolylazo)malononitrile
CID 19306
Methyl(o-tolylazo)malononitrile
CID 19699

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).