2-tert-butylbutanedinitrile

C8H12N2 — CID 12656168

IUPAC2-tert-butylbutanedinitrile
SMILESCC(C)(C)C(C#N)CC#N
InChIInChI=1S/C8H12N2/c1-8(2,3)7(6-10)4-5-9/h7H,4H2,1-3H3
InChIKeyVYEKPSSTMQXDEA-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.09
Rot. Bonds1

About 2-tert-butylbutanedinitrile

2-tert-butylbutanedinitrile (PubChem CID 12656168) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-tert-butylbutanedinitrile.

Molecular Properties

Compound Name2-tert-butylbutanedinitrile
PubChem CID12656168
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2-tert-butylbutanedinitrile
SMILESCC(C)(C)C(C#N)CC#N
InChIInChI=1S/C8H12N2/c1-8(2,3)7(6-10)4-5-9/h7H,4H2,1-3H3
InChIKeyVYEKPSSTMQXDEA-UHFFFAOYSA-N
XLogP2.09
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-hydroxy-4,4-dimethylpentanenitrile
CID 93234122
3-amino-4,4-dimethylpentanenitrile
CID 87235044
3-amino-4,4-dimethylpentanenitrile;hydrochloride
CID 87235043
2-tert-butyl-4-(2,2-dimethylpropyl)pentanedinitrile
CID 89382485
3-tert-butyl-5,5-dimethylhexanenitrile
CID 88560421
2,2-dimethylbutanedinitrile;2-methylbutanedinitrile
CID 158955611
2,2,4-trimethylhexanedinitrile
CID 59281697
butane-1,1,1,2-tetracarbonitrile
CID 175145346
3,3-dimethyl-2-[(2-oxopyrrolidin-1-yl)methyl]butanenitrile
CID 130871067
3,4,4,5-tetramethylhex-5-enenitrile
CID 142049934
2,3-dimethyl-2-silylbutanenitrile
CID 175377699
3-hydroxypentanedi(15N)nitrile
CID 25240589

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbutanedinitrile?
The IUPAC name of 2-tert-butylbutanedinitrile (CID 12656168) is 2-tert-butylbutanedinitrile.
What is the SMILES notation for 2-tert-butylbutanedinitrile?
The canonical SMILES for 2-tert-butylbutanedinitrile is CC(C)(C)C(C#N)CC#N.
What is the InChIKey of 2-tert-butylbutanedinitrile?
The InChIKey is VYEKPSSTMQXDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-8(2,3)7(6-10)4-5-9/h7H,4H2,1-3H3.
What are the key properties of 2-tert-butylbutanedinitrile?
2-tert-butylbutanedinitrile has a molecular weight of 136.20 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbutanedinitrile is sourced from PubChem (CID 12656168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).