2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile

C12H14ClN — CID 134893755

IUPAC2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile
SMILESCc1cc(C)c(C)c(C(Cl)C#N)c1C
InChIInChI=1S/C12H14ClN/c1-7-5-8(2)10(4)12(9(7)3)11(13)6-14/h5,11H,1-4H3
InChIKeyHAQBLNWSXLQTRU-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.72
Rot. Bonds1

About 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile

2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile (PubChem CID 134893755) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile
PubChem CID134893755
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile
SMILESCc1cc(C)c(C)c(C(Cl)C#N)c1C
InChIInChI=1S/C12H14ClN/c1-7-5-8(2)10(4)12(9(7)3)11(13)6-14/h5,11H,1-4H3
InChIKeyHAQBLNWSXLQTRU-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,5,6-tetramethylphenyl)pentanenitrile
CID 83941445
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106818229
3-pyrrolidin-1-yl-2-(2,3,5,6-tetramethylphenyl)propanenitrile
CID 82089052
3-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433601
3-(1-chloro-2-cyclopropylpropyl)-1,2,4,5-tetramethylbenzene
CID 83148455
3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene
CID 114876027
3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107980826
2-(1-methylimidazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)acetonitrile
CID 116834708
ethane;1,2,5-trimethyl-3,4-di(propan-2-yl)benzene
CID 90692106
2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile
CID 84771185
[cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate
CID 175842723
ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate
CID 116863120

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile?
The IUPAC name of 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile (CID 134893755) is 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile?
The canonical SMILES for 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile is Cc1cc(C)c(C)c(C(Cl)C#N)c1C.
What is the InChIKey of 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile?
The InChIKey is HAQBLNWSXLQTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-7-5-8(2)10(4)12(9(7)3)11(13)6-14/h5,11H,1-4H3.
What are the key properties of 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile?
2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile has a molecular weight of 207.70 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile is sourced from PubChem (CID 134893755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).