4-(1-cyano-2-hydroxypropyl)benzonitrile

C11H10N2O — CID 90078922

IUPAC4-(1-cyano-2-hydroxypropyl)benzonitrile
SMILESCC(O)C(C#N)c1ccc(C#N)cc1
InChIInChI=1S/C11H10N2O/c1-8(14)11(7-13)10-4-2-9(6-12)3-5-10/h2-5,8,11,14H,1H3
InChIKeyYRXMVEJURJMZQK-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.55
Rot. Bonds2

About 4-(1-cyano-2-hydroxypropyl)benzonitrile

4-(1-cyano-2-hydroxypropyl)benzonitrile (PubChem CID 90078922) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(1-cyano-2-hydroxypropyl)benzonitrile.

Molecular Properties

Compound Name4-(1-cyano-2-hydroxypropyl)benzonitrile
PubChem CID90078922
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name4-(1-cyano-2-hydroxypropyl)benzonitrile
SMILESCC(O)C(C#N)c1ccc(C#N)cc1
InChIInChI=1S/C11H10N2O/c1-8(14)11(7-13)10-4-2-9(6-12)3-5-10/h2-5,8,11,14H,1H3
InChIKeyYRXMVEJURJMZQK-UHFFFAOYSA-N
XLogP1.55
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
CID 115480929
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-(1-aminoethyl)benzonitrile
CID 11544790
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyano-2-hydroxypropyl)benzonitrile?
The IUPAC name of 4-(1-cyano-2-hydroxypropyl)benzonitrile (CID 90078922) is 4-(1-cyano-2-hydroxypropyl)benzonitrile.
What is the SMILES notation for 4-(1-cyano-2-hydroxypropyl)benzonitrile?
The canonical SMILES for 4-(1-cyano-2-hydroxypropyl)benzonitrile is CC(O)C(C#N)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-cyano-2-hydroxypropyl)benzonitrile?
The InChIKey is YRXMVEJURJMZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8(14)11(7-13)10-4-2-9(6-12)3-5-10/h2-5,8,11,14H,1H3.
What are the key properties of 4-(1-cyano-2-hydroxypropyl)benzonitrile?
4-(1-cyano-2-hydroxypropyl)benzonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyano-2-hydroxypropyl)benzonitrile is sourced from PubChem (CID 90078922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).