3-chloro-5-(4-propan-2-ylphenyl)benzonitrile

C16H14ClN — CID 172993830

IUPAC3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
SMILESCC(C)c1ccc(-c2cc(Cl)cc(C#N)c2)cc1
InChIInChI=1S/C16H14ClN/c1-11(2)13-3-5-14(6-4-13)15-7-12(10-18)8-16(17)9-15/h3-9,11H,1-2H3
InChIKeyRYCUMWYKMRMXLS-UHFFFAOYSA-N
MW255.75 g/mol
LogP5.00
Rot. Bonds2

About 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile

3-chloro-5-(4-propan-2-ylphenyl)benzonitrile (PubChem CID 172993830) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
PubChem CID172993830
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC Name3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
SMILESCC(C)c1ccc(-c2cc(Cl)cc(C#N)c2)cc1
InChIInChI=1S/C16H14ClN/c1-11(2)13-3-5-14(6-4-13)15-7-12(10-18)8-16(17)9-15/h3-9,11H,1-2H3
InChIKeyRYCUMWYKMRMXLS-UHFFFAOYSA-N
XLogP5.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.75
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
1-propan-2-yl-3,5-bis(4-propan-2-ylphenyl)benzene
CID 91306143
3-(3-aminophenyl)-5-chlorobenzonitrile
CID 172993816
2-(4-propan-2-ylphenyl)pyridine-4-carbonitrile
CID 117001817
2,6-dimethyl-4-(4-propan-2-ylphenyl)pyridine
CID 176864859
2-chloro-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 82120608
1-[4-(3,5-dichlorophenyl)phenyl]-N-methylethanamine
CID 82539969
1,3-dimethyl-5-(4-propan-2-ylphenyl)benzene
CID 123198659
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile?
The IUPAC name of 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile (CID 172993830) is 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile?
The canonical SMILES for 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile is CC(C)c1ccc(-c2cc(Cl)cc(C#N)c2)cc1.
What is the InChIKey of 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile?
The InChIKey is RYCUMWYKMRMXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c1-11(2)13-3-5-14(6-4-13)15-7-12(10-18)8-16(17)9-15/h3-9,11H,1-2H3.
What are the key properties of 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile?
3-chloro-5-(4-propan-2-ylphenyl)benzonitrile has a molecular weight of 255.75 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-propan-2-ylphenyl)benzonitrile is sourced from PubChem (CID 172993830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).