2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile

C10H11NO — CID 130685833

IUPAC2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
SMILESCc1ccc([C@H](C)O)c(C#N)c1
InChIInChI=1S/C10H11NO/c1-7-3-4-10(8(2)12)9(5-7)6-11/h3-5,8,12H,1-2H3/t8-/m0/s1
InChIKeyXQQWLBOVYQOFMP-QMMMGPOBSA-N
MW161.20 g/mol
LogP1.92
Rot. Bonds1

About 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile

2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile (PubChem CID 130685833) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
PubChem CID130685833
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
SMILESCc1ccc([C@H](C)O)c(C#N)c1
InChIInChI=1S/C10H11NO/c1-7-3-4-10(8(2)12)9(5-7)6-11/h3-5,8,12H,1-2H3/t8-/m0/s1
InChIKeyXQQWLBOVYQOFMP-QMMMGPOBSA-N
XLogP1.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
CID 130780171
2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
CID 107931026
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile
CID 63651183
2-[2-(1-hydroxyethyl)-5-methylphenoxy]propanenitrile
CID 63650742
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
CID 107770612
CID 89010691
CID 89010691
2-bromo-5-methylbenzonitrile
CID 12557201
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
1-[2-(hydroxyamino)-4-methylphenyl]ethanol
CID 126676933
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile?
The IUPAC name of 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile (CID 130685833) is 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile is Cc1ccc([C@H](C)O)c(C#N)c1.
What is the InChIKey of 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile?
The InChIKey is XQQWLBOVYQOFMP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-3-4-10(8(2)12)9(5-7)6-11/h3-5,8,12H,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile?
2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile is sourced from PubChem (CID 130685833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).