2-tert-butyl-3-phenylbut-2-enedinitrile

C14H14N2 — CID 71319923

IUPAC2-tert-butyl-3-phenylbut-2-enedinitrile
SMILESCC(C)(C)C(C#N)=C(C#N)c1ccccc1
InChIInChI=1S/C14H14N2/c1-14(2,3)13(10-16)12(9-15)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyZTBJOQGDMCVBLG-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.53
Rot. Bonds1

About 2-tert-butyl-3-phenylbut-2-enedinitrile

2-tert-butyl-3-phenylbut-2-enedinitrile (PubChem CID 71319923) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-tert-butyl-3-phenylbut-2-enedinitrile.

Molecular Properties

Compound Name2-tert-butyl-3-phenylbut-2-enedinitrile
PubChem CID71319923
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-tert-butyl-3-phenylbut-2-enedinitrile
SMILESCC(C)(C)C(C#N)=C(C#N)c1ccccc1
InChIInChI=1S/C14H14N2/c1-14(2,3)13(10-16)12(9-15)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyZTBJOQGDMCVBLG-UHFFFAOYSA-N
XLogP3.53
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
(Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enenitrile
CID 177384504
3-anilino-2-phenylbut-2-enenitrile
CID 134837967
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
CID 102194233
(Z)-3-methoxy-2,6-diphenylhex-2-enenitrile
CID 129407853
(E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile
CID 10336752
azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate
CID 19778983
(E)-2-phenyl-3-(propylamino)but-2-enenitrile
CID 56652832
2-[2-(diphenyl-λ5-phosphanylidyne)-1-phenylethylidene]propanedinitrile
CID 174368817
5,5-dimethyl-7-phenyloct-7-enenitrile
CID 175496136

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-phenylbut-2-enedinitrile?
The IUPAC name of 2-tert-butyl-3-phenylbut-2-enedinitrile (CID 71319923) is 2-tert-butyl-3-phenylbut-2-enedinitrile.
What is the SMILES notation for 2-tert-butyl-3-phenylbut-2-enedinitrile?
The canonical SMILES for 2-tert-butyl-3-phenylbut-2-enedinitrile is CC(C)(C)C(C#N)=C(C#N)c1ccccc1.
What is the InChIKey of 2-tert-butyl-3-phenylbut-2-enedinitrile?
The InChIKey is ZTBJOQGDMCVBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-14(2,3)13(10-16)12(9-15)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-3-phenylbut-2-enedinitrile?
2-tert-butyl-3-phenylbut-2-enedinitrile has a molecular weight of 210.28 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-phenylbut-2-enedinitrile is sourced from PubChem (CID 71319923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).