4-(2-cyano-2-methylpropyl)benzonitrile

C12H12N2 — CID 11830101

IUPAC4-(2-cyano-2-methylpropyl)benzonitrile
SMILESCC(C)(C#N)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2/c1-12(2,9-14)7-10-3-5-11(8-13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyIZYYQUHZYQBWDG-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.65
Rot. Bonds2

About 4-(2-cyano-2-methylpropyl)benzonitrile

4-(2-cyano-2-methylpropyl)benzonitrile (PubChem CID 11830101) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-(2-cyano-2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name4-(2-cyano-2-methylpropyl)benzonitrile
PubChem CID11830101
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name4-(2-cyano-2-methylpropyl)benzonitrile
SMILESCC(C)(C#N)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2/c1-12(2,9-14)7-10-3-5-11(8-13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyIZYYQUHZYQBWDG-UHFFFAOYSA-N
XLogP2.65
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028
4-[(3-cyano-3-methylbutyl)amino]benzonitrile
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4-but-2-ynylbenzonitrile
CID 143961850
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-ethylbenzonitrile;fluoromethane
CID 143083977
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
2,2-dimethyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 116927629
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 176897264
4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile
CID 70973343

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-2-methylpropyl)benzonitrile?
The IUPAC name of 4-(2-cyano-2-methylpropyl)benzonitrile (CID 11830101) is 4-(2-cyano-2-methylpropyl)benzonitrile.
What is the SMILES notation for 4-(2-cyano-2-methylpropyl)benzonitrile?
The canonical SMILES for 4-(2-cyano-2-methylpropyl)benzonitrile is CC(C)(C#N)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-cyano-2-methylpropyl)benzonitrile?
The InChIKey is IZYYQUHZYQBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-12(2,9-14)7-10-3-5-11(8-13)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 4-(2-cyano-2-methylpropyl)benzonitrile?
4-(2-cyano-2-methylpropyl)benzonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-2-methylpropyl)benzonitrile is sourced from PubChem (CID 11830101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).