2-chloro-4-(2-methylbutan-2-yl)benzonitrile

C12H14ClN — CID 146174656

IUPAC2-chloro-4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN/c1-4-12(2,3)10-6-5-9(8-14)11(13)7-10/h5-7H,4H2,1-3H3
InChIKeyZDQLWTQZEWLTNT-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.90
Rot. Bonds2

About 2-chloro-4-(2-methylbutan-2-yl)benzonitrile

2-chloro-4-(2-methylbutan-2-yl)benzonitrile (PubChem CID 146174656) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 2-chloro-4-(2-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-methylbutan-2-yl)benzonitrile
PubChem CID146174656
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name2-chloro-4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN/c1-4-12(2,3)10-6-5-9(8-14)11(13)7-10/h5-7H,4H2,1-3H3
InChIKeyZDQLWTQZEWLTNT-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
CID 62948673
4-(2-methylbutan-2-yl)benzonitrile
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CID 134402395
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
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5-chloro-2-(2-methylbutan-2-yl)pyridine-3-carbonitrile
CID 171648208
2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 78969308
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
CID 155702096
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
2-(3-chloro-4-ethylphenyl)-2-methylpropan-1-amine
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2-chloro-4-propan-2-ylbenzonitrile
CID 59856292

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylbutan-2-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(2-methylbutan-2-yl)benzonitrile (CID 146174656) is 2-chloro-4-(2-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-methylbutan-2-yl)benzonitrile is CCC(C)(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylbutan-2-yl)benzonitrile?
The InChIKey is ZDQLWTQZEWLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-4-12(2,3)10-6-5-9(8-14)11(13)7-10/h5-7H,4H2,1-3H3.
What are the key properties of 2-chloro-4-(2-methylbutan-2-yl)benzonitrile?
2-chloro-4-(2-methylbutan-2-yl)benzonitrile has a molecular weight of 207.70 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 146174656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).