4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile

C16H14ClNO — CID 90078957

IUPAC4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
SMILESCC(O)C(c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14ClNO/c1-11(19)16(14-6-8-15(17)9-7-14)13-4-2-12(10-18)3-5-13/h2-9,11,16,19H,1H3
InChIKeyNEBFDOALNFSFOK-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.72
Rot. Bonds3

About 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile

4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile (PubChem CID 90078957) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
PubChem CID90078957
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
SMILESCC(O)C(c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14ClNO/c1-11(19)16(14-6-8-15(17)9-7-14)13-4-2-12(10-18)3-5-13/h2-9,11,16,19H,1H3
InChIKeyNEBFDOALNFSFOK-UHFFFAOYSA-N
XLogP3.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
CID 115480929
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
CID 58602680

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile?
The IUPAC name of 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile (CID 90078957) is 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile is CC(O)C(c1ccc(Cl)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile?
The InChIKey is NEBFDOALNFSFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11(19)16(14-6-8-15(17)9-7-14)13-4-2-12(10-18)3-5-13/h2-9,11,16,19H,1H3.
What are the key properties of 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile?
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile has a molecular weight of 271.75 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile is sourced from PubChem (CID 90078957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).