4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile

C16H15N3O3 — CID 71356146

IUPAC4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C16H15N3O3/c17-9-12-1-3-13(4-2-12)18-19-14-5-7-16(8-6-14)22-11-15(21)10-20/h1-8,15,20-21H,10-11H2/b19-18+
InChIKeyQPNOJHQROLXSKB-VHEBQXMUSA-N
MW297.31 g/mol
LogP2.71
Rot. Bonds6

About 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile

4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile (PubChem CID 71356146) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile
PubChem CID71356146
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C16H15N3O3/c17-9-12-1-3-13(4-2-12)18-19-14-5-7-16(8-6-14)22-11-15(21)10-20/h1-8,15,20-21H,10-11H2/b19-18+
InChIKeyQPNOJHQROLXSKB-VHEBQXMUSA-N
XLogP2.71
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.71
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'}

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Related Compounds

4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile?
The IUPAC name of 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile (CID 71356146) is 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile is N#Cc1ccc(/N=N/c2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile?
The InChIKey is QPNOJHQROLXSKB-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H15N3O3/c17-9-12-1-3-13(4-2-12)18-19-14-5-7-16(8-6-14)22-11-15(21)10-20/h1-8,15,20-21H,10-11H2/b19-18+.
What are the key properties of 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile?
4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile has a molecular weight of 297.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile is sourced from PubChem (CID 71356146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).