3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile

C15H20ClN — CID 138574823

IUPAC3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile
SMILESCCC(C)(C)c1c(Cl)cc(C#N)cc1C(C)C
InChIInChI=1S/C15H20ClN/c1-6-15(4,5)14-12(10(2)3)7-11(9-17)8-13(14)16/h7-8,10H,6H2,1-5H3
InChIKeyOBUUPUMXNXFASN-UHFFFAOYSA-N
MW249.78 g/mol
LogP5.02
Rot. Bonds3

About 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile

3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile (PubChem CID 138574823) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile
PubChem CID138574823
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile
SMILESCCC(C)(C)c1c(Cl)cc(C#N)cc1C(C)C
InChIInChI=1S/C15H20ClN/c1-6-15(4,5)14-12(10(2)3)7-11(9-17)8-13(14)16/h7-8,10H,6H2,1-5H3
InChIKeyOBUUPUMXNXFASN-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.78
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4,5-tri(propan-2-yl)benzonitrile
CID 142404502
3,4-dibromo-5-chlorobenzonitrile
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4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile
CID 163443828
5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile
CID 122644307
2-chloro-4-(2-methylbutan-2-yl)benzonitrile
CID 146174656
5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673
3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile
CID 114493855
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene
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4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile?
The IUPAC name of 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile (CID 138574823) is 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile?
The canonical SMILES for 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile is CCC(C)(C)c1c(Cl)cc(C#N)cc1C(C)C.
What is the InChIKey of 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile?
The InChIKey is OBUUPUMXNXFASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c1-6-15(4,5)14-12(10(2)3)7-11(9-17)8-13(14)16/h7-8,10H,6H2,1-5H3.
What are the key properties of 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile?
3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile has a molecular weight of 249.78 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 138574823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).