2-chloro-4-propan-2-ylbenzonitrile

C10H10ClN — CID 59856292

IUPAC2-chloro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H10ClN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3
InChIKeyWBIBFBMAQJQKNP-UHFFFAOYSA-N
MW179.65 g/mol
LogP3.34
Rot. Bonds1

About 2-chloro-4-propan-2-ylbenzonitrile

2-chloro-4-propan-2-ylbenzonitrile (PubChem CID 59856292) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 2-chloro-4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-propan-2-ylbenzonitrile
PubChem CID59856292
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name2-chloro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H10ClN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3
InChIKeyWBIBFBMAQJQKNP-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
2-chloro-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749368
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-propan-2-ylbenzonitrile?
The IUPAC name of 2-chloro-4-propan-2-ylbenzonitrile (CID 59856292) is 2-chloro-4-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-chloro-4-propan-2-ylbenzonitrile?
The canonical SMILES for 2-chloro-4-propan-2-ylbenzonitrile is CC(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-propan-2-ylbenzonitrile?
The InChIKey is WBIBFBMAQJQKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3.
What are the key properties of 2-chloro-4-propan-2-ylbenzonitrile?
2-chloro-4-propan-2-ylbenzonitrile has a molecular weight of 179.65 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-propan-2-ylbenzonitrile is sourced from PubChem (CID 59856292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).