2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile

C20H17BrN2 — CID 71722318

IUPAC2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile
SMILESC=CCC(c1ccc(Br)cc1)C(C#N)(C#N)Cc1ccccc1
InChIInChI=1S/C20H17BrN2/c1-2-6-19(17-9-11-18(21)12-10-17)20(14-22,15-23)13-16-7-4-3-5-8-16/h2-5,7-12,19H,1,6,13H2
InChIKeyQGJZIISATXLWCK-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.39
Rot. Bonds6

About 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile

2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile (PubChem CID 71722318) has the molecular formula C20H17BrN2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile.

Molecular Properties

Compound Name2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile
PubChem CID71722318
Molecular FormulaC20H17BrN2
Molecular Weight365.27 g/mol
Exact Mass364.06
IUPAC Name2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile
SMILESC=CCC(c1ccc(Br)cc1)C(C#N)(C#N)Cc1ccccc1
InChIInChI=1S/C20H17BrN2/c1-2-6-19(17-9-11-18(21)12-10-17)20(14-22,15-23)13-16-7-4-3-5-8-16/h2-5,7-12,19H,1,6,13H2
InChIKeyQGJZIISATXLWCK-UHFFFAOYSA-N
XLogP5.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-(1-naphthalen-2-ylbut-3-enyl)propanedinitrile
CID 71723503
2-benzyl-2-(4-bromophenyl)but-3-enenitrile
CID 122229234
2-benzyl-2-ethenylpropanedinitrile
CID 54049686
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
CID 164682324
bromobenzene;pent-4-en-2-ol
CID 145155051
2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
CID 24973753
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 11255568
(2R)-1-phenylpent-4-en-2-ol
CID 11309688
2-(3-phenylpropyl)pent-4-enenitrile
CID 132508943
1-bromo-4-ethenylbenzene;prop-2-enylbenzene
CID 162084429
2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
CID 102400621

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile?
The IUPAC name of 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile (CID 71722318) is 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile.
What is the SMILES notation for 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile?
The canonical SMILES for 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile is C=CCC(c1ccc(Br)cc1)C(C#N)(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile?
The InChIKey is QGJZIISATXLWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2/c1-2-6-19(17-9-11-18(21)12-10-17)20(14-22,15-23)13-16-7-4-3-5-8-16/h2-5,7-12,19H,1,6,13H2.
What are the key properties of 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile?
2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile has a molecular weight of 365.27 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[1-(4-bromophenyl)but-3-enyl]propanedinitrile is sourced from PubChem (CID 71722318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).