(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile

C17H23N — CID 177031340

IUPAC(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile
SMILESCC(C)(C)/C(C#N)=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N/c1-16(2,3)14-9-7-13(8-10-14)11-15(12-18)17(4,5)6/h7-11H,1-6H3/b15-11+
InChIKeyHVJWXUZSAMCCLL-RVDMUPIBSA-N
MW241.38 g/mol
LogP4.94
Rot. Bonds1

About (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile

(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile (PubChem CID 177031340) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile
PubChem CID177031340
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile
SMILESCC(C)(C)/C(C#N)=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N/c1-16(2,3)14-9-7-13(8-10-14)11-15(12-18)17(4,5)6/h7-11H,1-6H3/b15-11+
InChIKeyHVJWXUZSAMCCLL-RVDMUPIBSA-N
XLogP4.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
1,4-bis[(Z)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 102332044
1-tert-butyl-4-(2,2-dichloroethenyl)benzene
CID 23186111
1-tert-butyl-4-(2,2-dibromoethenyl)benzene
CID 95993486
(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39367275
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile
CID 23848435
(E)-3-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enenitrile
CID 91926716
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal
CID 22791862
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile?
The IUPAC name of (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile (CID 177031340) is (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile.
What is the SMILES notation for (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile?
The canonical SMILES for (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile is CC(C)(C)/C(C#N)=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile?
The InChIKey is HVJWXUZSAMCCLL-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H23N/c1-16(2,3)14-9-7-13(8-10-14)11-15(12-18)17(4,5)6/h7-11H,1-6H3/b15-11+.
What are the key properties of (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile?
(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile has a molecular weight of 241.38 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile is sourced from PubChem (CID 177031340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).