4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane

C17H16N2O — CID 143811392

IUPAC4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
SMILESCC.N#Cc1ccc(C(O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H10N2O.C2H6/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14;1-2/h1-8,15,18H;1-2H3
InChIKeyJFZDEECAUZQKSE-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.54
Rot. Bonds2

About 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane

4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane (PubChem CID 143811392) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
PubChem CID143811392
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
SMILESCC.N#Cc1ccc(C(O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H10N2O.C2H6/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14;1-2/h1-8,15,18H;1-2H3
InChIKeyJFZDEECAUZQKSE-UHFFFAOYSA-N
XLogP3.54
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile
CID 129388238
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
CID 115480929
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[hydroxy(1H-indol-5-yl)methyl]benzonitrile
CID 115480990
4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile
CID 115480983
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane?
The IUPAC name of 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane (CID 143811392) is 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane.
What is the SMILES notation for 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane?
The canonical SMILES for 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane is CC.N#Cc1ccc(C(O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane?
The InChIKey is JFZDEECAUZQKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O.C2H6/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14;1-2/h1-8,15,18H;1-2H3.
What are the key properties of 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane?
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane has a molecular weight of 264.33 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane is sourced from PubChem (CID 143811392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).