(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile

C9H9NO — CID 12717592

IUPAC(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc([C@H](O)C#N)c1
InChIInChI=1S/C9H9NO/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5,9,11H,1H3/t9-/m1/s1
InChIKeyQJOHNFPAIZBELI-SECBINFHSA-N
MW147.18 g/mol
LogP1.55
Rot. Bonds1

About (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile

(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile (PubChem CID 12717592) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
PubChem CID12717592
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc([C@H](O)C#N)c1
InChIInChI=1S/C9H9NO/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5,9,11H,1H3/t9-/m1/s1
InChIKeyQJOHNFPAIZBELI-SECBINFHSA-N
XLogP1.55
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile
CID 98086839
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
CID 43186379
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
cyanic acid;1,3-xylene
CID 174785758
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272
[cyano-(3-methylphenyl)methyl] acetate
CID 12617367
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile?
The IUPAC name of (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile (CID 12717592) is (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile?
The canonical SMILES for (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile is Cc1cccc([C@H](O)C#N)c1.
What is the InChIKey of (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile?
The InChIKey is QJOHNFPAIZBELI-SECBINFHSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5,9,11H,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile?
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile is sourced from PubChem (CID 12717592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).