2-(2-methylpentan-2-yl)benzonitrile

C13H17N — CID 68719325

IUPAC2-(2-methylpentan-2-yl)benzonitrile
SMILESCCCC(C)(C)c1ccccc1C#N
InChIInChI=1S/C13H17N/c1-4-9-13(2,3)12-8-6-5-7-11(12)10-14/h5-8H,4,9H2,1-3H3
InChIKeyBSSDJDBAPBAARA-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.64
Rot. Bonds3

About 2-(2-methylpentan-2-yl)benzonitrile

2-(2-methylpentan-2-yl)benzonitrile (PubChem CID 68719325) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(2-methylpentan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylpentan-2-yl)benzonitrile
PubChem CID68719325
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-(2-methylpentan-2-yl)benzonitrile
SMILESCCCC(C)(C)c1ccccc1C#N
InChIInChI=1S/C13H17N/c1-4-9-13(2,3)12-8-6-5-7-11(12)10-14/h5-8H,4,9H2,1-3H3
InChIKeyBSSDJDBAPBAARA-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-methoxy-2-methylpropan-2-yl)benzonitrile
CID 115110865
2-(2-hydroxypropan-2-yl)benzonitrile
CID 67754511
CID 67612483
CID 67612483
1-(2-methylpentan-2-yl)phenanthrene
CID 154130631
2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile
CID 11726603
2-(2-cyano-1-phenylpropan-2-yl)benzonitrile
CID 117048187
ethyl 2-(2-cyanophenyl)-2-methylbutanoate
CID 117047728
2-(3-phosphonatopentan-3-yl)benzonitrile
CID 86737208
2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile
CID 154951898
ethylcyclopropane;2-(trifluoromethyl)benzonitrile
CID 157032231
2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
CID 57318140
4-(2-methylpentan-2-yl)isoquinoline
CID 139319427

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-2-yl)benzonitrile?
The IUPAC name of 2-(2-methylpentan-2-yl)benzonitrile (CID 68719325) is 2-(2-methylpentan-2-yl)benzonitrile.
What is the SMILES notation for 2-(2-methylpentan-2-yl)benzonitrile?
The canonical SMILES for 2-(2-methylpentan-2-yl)benzonitrile is CCCC(C)(C)c1ccccc1C#N.
What is the InChIKey of 2-(2-methylpentan-2-yl)benzonitrile?
The InChIKey is BSSDJDBAPBAARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-9-13(2,3)12-8-6-5-7-11(12)10-14/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-(2-methylpentan-2-yl)benzonitrile?
2-(2-methylpentan-2-yl)benzonitrile has a molecular weight of 187.29 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-2-yl)benzonitrile is sourced from PubChem (CID 68719325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).