2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile

C16H14N4O2 — CID 175406741

IUPAC2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile
SMILES[H]/N=N/C(C#N)(C#N)C(C#CCO)(CC(C)=O)c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-13(22)10-15(8-5-9-21,14-6-3-2-4-7-14)16(11-17,12-18)20-19/h2-4,6-7,19,21H,9-10H2,1H3/b20-19+
InChIKeyYEGWQQULEHJSQV-FMQUCBEESA-N
MW294.31 g/mol
LogP1.72
Rot. Bonds5

About 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile

2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile (PubChem CID 175406741) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile.

Molecular Properties

Compound Name2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile
PubChem CID175406741
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile
SMILES[H]/N=N/C(C#N)(C#N)C(C#CCO)(CC(C)=O)c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-13(22)10-15(8-5-9-21,14-6-3-2-4-7-14)16(11-17,12-18)20-19/h2-4,6-7,19,21H,9-10H2,1H3/b20-19+
InChIKeyYEGWQQULEHJSQV-FMQUCBEESA-N
XLogP1.72
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
CID 131864133
3-oxo-1,1-diphenylbutan-1-olate
CID 101443170
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one
CID 744416
2-cyano-3,3-diethyl-2-phenylpentanedioic acid
CID 151689388
(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
CID 102346250
2-cyano-3,3-diethyl-2-phenylbutanedioic acid
CID 54145473
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid
CID 22289715
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496

Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile?
The IUPAC name of 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile (CID 175406741) is 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile.
What is the SMILES notation for 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile?
The canonical SMILES for 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile is [H]/N=N/C(C#N)(C#N)C(C#CCO)(CC(C)=O)c1ccccc1.
What is the InChIKey of 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile?
The InChIKey is YEGWQQULEHJSQV-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4O2/c1-13(22)10-15(8-5-9-21,14-6-3-2-4-7-14)16(11-17,12-18)20-19/h2-4,6-7,19,21H,9-10H2,1H3/b20-19+.
What are the key properties of 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile?
2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile has a molecular weight of 294.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile is sourced from PubChem (CID 175406741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).