3-(3-phenylprop-2-ynoxy)benzonitrile

C16H11NO — CID 62341053

IUPAC3-(3-phenylprop-2-ynoxy)benzonitrile
SMILESN#Cc1cccc(OCC#Cc2ccccc2)c1
InChIInChI=1S/C16H11NO/c17-13-15-8-4-10-16(12-15)18-11-5-9-14-6-2-1-3-7-14/h1-4,6-8,10,12H,11H2
InChIKeyVSZZTUZCRYXNHB-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.99
Rot. Bonds2

About 3-(3-phenylprop-2-ynoxy)benzonitrile

3-(3-phenylprop-2-ynoxy)benzonitrile (PubChem CID 62341053) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(3-phenylprop-2-ynoxy)benzonitrile.

Molecular Properties

Compound Name3-(3-phenylprop-2-ynoxy)benzonitrile
PubChem CID62341053
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name3-(3-phenylprop-2-ynoxy)benzonitrile
SMILESN#Cc1cccc(OCC#Cc2ccccc2)c1
InChIInChI=1S/C16H11NO/c17-13-15-8-4-10-16(12-15)18-11-5-9-14-6-2-1-3-7-14/h1-4,6-8,10,12H,11H2
InChIKeyVSZZTUZCRYXNHB-UHFFFAOYSA-N
XLogP2.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
CID 157450705
3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341231
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
1-[3-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339211
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
N-[[3-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 62339674
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
N-ethyl-1-[3-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340346
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
3-pent-3-ynoxybenzonitrile
CID 104743889
(2R)-2-[[4-(3-phenylprop-2-ynoxy)phenoxy]methyl]azetidine
CID 143625559

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-ynoxy)benzonitrile?
The IUPAC name of 3-(3-phenylprop-2-ynoxy)benzonitrile (CID 62341053) is 3-(3-phenylprop-2-ynoxy)benzonitrile.
What is the SMILES notation for 3-(3-phenylprop-2-ynoxy)benzonitrile?
The canonical SMILES for 3-(3-phenylprop-2-ynoxy)benzonitrile is N#Cc1cccc(OCC#Cc2ccccc2)c1.
What is the InChIKey of 3-(3-phenylprop-2-ynoxy)benzonitrile?
The InChIKey is VSZZTUZCRYXNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c17-13-15-8-4-10-16(12-15)18-11-5-9-14-6-2-1-3-7-14/h1-4,6-8,10,12H,11H2.
What are the key properties of 3-(3-phenylprop-2-ynoxy)benzonitrile?
3-(3-phenylprop-2-ynoxy)benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-ynoxy)benzonitrile is sourced from PubChem (CID 62341053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).