(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile

C10H11NO — CID 97030932

IUPAC(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile
SMILESCO[C@H](C#N)c1ccccc1C
InChIInChI=1S/C10H11NO/c1-8-5-3-4-6-9(8)10(7-11)12-2/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyJKFVAFQAJCLEBE-SNVBAGLBSA-N
MW161.20 g/mol
LogP2.21
Rot. Bonds2

About (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile

(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile (PubChem CID 97030932) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile
PubChem CID97030932
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile
SMILESCO[C@H](C#N)c1ccccc1C
InChIInChI=1S/C10H11NO/c1-8-5-3-4-6-9(8)10(7-11)12-2/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyJKFVAFQAJCLEBE-SNVBAGLBSA-N
XLogP2.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromophenyl)-2-methoxyacetonitrile
CID 66070289
2-(2,4-dimethylphenyl)-2-methoxyacetonitrile
CID 66070287
(2S)-3-methyl-2-(2-methylphenyl)butanenitrile
CID 92978892
2-methoxy-2-(4-phenylphenyl)acetonitrile
CID 66070699
[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate
CID 135018920
N-[cyano-(2-methylphenyl)methyl]methanesulfonamide
CID 82114947
2-methoxy-2-(3-methylthiophen-2-yl)acetonitrile
CID 66070706
2-(1-methoxyethyl)-6-methylbenzonitrile
CID 21022052
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945
2-ethoxy-2-(2-methoxyphenyl)acetonitrile
CID 66073171
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile?
The IUPAC name of (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile (CID 97030932) is (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile is CO[C@H](C#N)c1ccccc1C.
What is the InChIKey of (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile?
The InChIKey is JKFVAFQAJCLEBE-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11NO/c1-8-5-3-4-6-9(8)10(7-11)12-2/h3-6,10H,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile?
(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile has a molecular weight of 161.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 97030932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).