2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile

C12H12N4O — CID 15844

IUPAC2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile
SMILESCCOc1ccc(/N=N/CC(C#N)C#N)cc1
InChIInChI=1S/C12H12N4O/c1-2-17-12-5-3-11(4-6-12)16-15-9-10(7-13)8-14/h3-6,10H,2,9H2,1H3/b16-15+
InChIKeyLMAOOSJNNQFIMI-FOCLMDBBSA-N
MW228.25 g/mol
LogP2.83
Rot. Bonds5

About 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile

2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile (PubChem CID 15844) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile
PubChem CID15844
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile
SMILESCCOc1ccc(/N=N/CC(C#N)C#N)cc1
InChIInChI=1S/C12H12N4O/c1-2-17-12-5-3-11(4-6-12)16-15-9-10(7-13)8-14/h3-6,10H,2,9H2,1H3/b16-15+
InChIKeyLMAOOSJNNQFIMI-FOCLMDBBSA-N
XLogP2.83
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
2-[(3,5-diethoxyphenyl)methyl]propanedinitrile
CID 87087174
2-ethoxy-2-(4-ethoxyphenyl)acetonitrile
CID 66072555
2-(4-ethoxyphenyl)-3-methylpentanenitrile
CID 79445729
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
(2R)-2-(4-ethoxyphenoxy)-2-phenylacetonitrile
CID 174633884
hydrogen peroxide;2-methyl-3-phenyldiazenylpropanenitrile
CID 88713139
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
4-(4-ethoxyphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028231

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile?
The IUPAC name of 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile (CID 15844) is 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile?
The canonical SMILES for 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile is CCOc1ccc(/N=N/CC(C#N)C#N)cc1.
What is the InChIKey of 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile?
The InChIKey is LMAOOSJNNQFIMI-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-17-12-5-3-11(4-6-12)16-15-9-10(7-13)8-14/h3-6,10H,2,9H2,1H3/b16-15+.
What are the key properties of 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile?
2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile has a molecular weight of 228.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile is sourced from PubChem (CID 15844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).