4-(2-chloropropan-2-yl)benzonitrile

C10H10ClN — CID 14270496

IUPAC4-(2-chloropropan-2-yl)benzonitrile
SMILESCC(C)(Cl)c1ccc(C#N)cc1
InChIInChI=1S/C10H10ClN/c1-10(2,11)9-5-3-8(7-12)4-6-9/h3-6H,1-2H3
InChIKeyLZLNKHOSSTUWAL-UHFFFAOYSA-N
MW179.65 g/mol
LogP3.03
Rot. Bonds1

About 4-(2-chloropropan-2-yl)benzonitrile

4-(2-chloropropan-2-yl)benzonitrile (PubChem CID 14270496) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 4-(2-chloropropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloropropan-2-yl)benzonitrile
PubChem CID14270496
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name4-(2-chloropropan-2-yl)benzonitrile
SMILESCC(C)(Cl)c1ccc(C#N)cc1
InChIInChI=1S/C10H10ClN/c1-10(2,11)9-5-3-8(7-12)4-6-9/h3-6H,1-2H3
InChIKeyLZLNKHOSSTUWAL-UHFFFAOYSA-N
XLogP3.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 53.03
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-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile
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4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
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4-(1,1-difluoroethyl)benzonitrile
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azane;benzene-1,4-dicarbonitrile
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4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
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2-(4-cyanophenyl)-2-hydroxypropanoic acid
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4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropropan-2-yl)benzonitrile?
The IUPAC name of 4-(2-chloropropan-2-yl)benzonitrile (CID 14270496) is 4-(2-chloropropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-chloropropan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-chloropropan-2-yl)benzonitrile is CC(C)(Cl)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-chloropropan-2-yl)benzonitrile?
The InChIKey is LZLNKHOSSTUWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-10(2,11)9-5-3-8(7-12)4-6-9/h3-6H,1-2H3.
What are the key properties of 4-(2-chloropropan-2-yl)benzonitrile?
4-(2-chloropropan-2-yl)benzonitrile has a molecular weight of 179.65 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropropan-2-yl)benzonitrile is sourced from PubChem (CID 14270496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).