2-tert-butylbut-2-enenitrile

C8H13N — CID 71322957

IUPAC2-tert-butylbut-2-enenitrile
SMILESCC=C(C#N)C(C)(C)C
InChIInChI=1S/C8H13N/c1-5-7(6-9)8(2,3)4/h5H,1-4H3
InChIKeyABCPPDQWESZYCY-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds

About 2-tert-butylbut-2-enenitrile

2-tert-butylbut-2-enenitrile (PubChem CID 71322957) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2-tert-butylbut-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylbut-2-enenitrile
PubChem CID71322957
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name2-tert-butylbut-2-enenitrile
SMILESCC=C(C#N)C(C)(C)C
InChIInChI=1S/C8H13N/c1-5-7(6-9)8(2,3)4/h5H,1-4H3
InChIKeyABCPPDQWESZYCY-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-tert-butylbut-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8-Decadienenitrile, 2,2,5,9-tetramethyl-
CID 94008
4-Hexenenitrile, 2-ethenyl-2,5-dimethyl-
CID 3024858
(E)-2,4,4-trimethylpent-2-enenitrile
CID 15568612
(E)-3,4,4-trimethylpent-2-enenitrile
CID 13096539
2,2,5-Trimethylhex-4-enenitrile
CID 13283416
(Z)-2-ethylhex-2-enenitrile
CID 117853578
2-Tert-butyl-4,4-dimethylpent-2-enenitrile
CID 2729044
(Z)-2-tert-butyl-4,4-dimethylpent-2-enenitrile
CID 6079771
(3,3-Dimethylbutan-2-ylidene)propanedinitrile
CID 534326
Malononitrile, neopentylidene-
CID 564299
cis-2-Tert-butyl-2-butenedinitrile
CID 14810343
3,3-Dimethylcycloprop-1-ene-1-carbonitrile
CID 12350007

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbut-2-enenitrile?
The IUPAC name of 2-tert-butylbut-2-enenitrile (CID 71322957) is 2-tert-butylbut-2-enenitrile.
What is the SMILES notation for 2-tert-butylbut-2-enenitrile?
The canonical SMILES for 2-tert-butylbut-2-enenitrile is CC=C(C#N)C(C)(C)C.
What is the InChIKey of 2-tert-butylbut-2-enenitrile?
The InChIKey is ABCPPDQWESZYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-5-7(6-9)8(2,3)4/h5H,1-4H3.
What are the key properties of 2-tert-butylbut-2-enenitrile?
2-tert-butylbut-2-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbut-2-enenitrile is sourced from PubChem (CID 71322957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).