4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile

C16H12N2O2 — CID 10912374

IUPAC4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](O)[C@@H](O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H12N2O2/c17-9-11-1-5-13(6-2-11)15(19)16(20)14-7-3-12(10-18)4-8-14/h1-8,15-16,19-20H/t15-,16+
InChIKeyDJWDNMGLWDUONJ-IYBDPMFKSA-N
MW264.28 g/mol
LogP2.20
Rot. Bonds3

About 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile

4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile (PubChem CID 10912374) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
PubChem CID10912374
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](O)[C@@H](O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H12N2O2/c17-9-11-1-5-13(6-2-11)15(19)16(20)14-7-3-12(10-18)4-8-14/h1-8,15-16,19-20H/t15-,16+
InChIKeyDJWDNMGLWDUONJ-IYBDPMFKSA-N
XLogP2.20
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
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4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile
CID 122368589
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
azane;benzene-1,4-dicarbonitrile
CID 174336566
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
CID 115480929
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
CID 162347991
4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
CID 143506400
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CID 134938938

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile (CID 10912374) is 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile is N#Cc1ccc([C@@H](O)[C@@H](O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile?
The InChIKey is DJWDNMGLWDUONJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H12N2O2/c17-9-11-1-5-13(6-2-11)15(19)16(20)14-7-3-12(10-18)4-8-14/h1-8,15-16,19-20H/t15-,16+.
What are the key properties of 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile?
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile has a molecular weight of 264.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile is sourced from PubChem (CID 10912374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).