2-benzyl-2-ethenylpropanedinitrile

C12H10N2 — CID 54049686

IUPAC2-benzyl-2-ethenylpropanedinitrile
SMILESC=CC(C#N)(C#N)Cc1ccccc1
InChIInChI=1S/C12H10N2/c1-2-12(9-13,10-14)8-11-6-4-3-5-7-11/h2-7H,1,8H2
InChIKeyLRZYVGBNCBHBME-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.45
Rot. Bonds3

About 2-benzyl-2-ethenylpropanedinitrile

2-benzyl-2-ethenylpropanedinitrile (PubChem CID 54049686) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-benzyl-2-ethenylpropanedinitrile.

Molecular Properties

Compound Name2-benzyl-2-ethenylpropanedinitrile
PubChem CID54049686
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-benzyl-2-ethenylpropanedinitrile
SMILESC=CC(C#N)(C#N)Cc1ccccc1
InChIInChI=1S/C12H10N2/c1-2-12(9-13,10-14)8-11-6-4-3-5-7-11/h2-7H,1,8H2
InChIKeyLRZYVGBNCBHBME-UHFFFAOYSA-N
XLogP2.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.45
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-hydroxypropanedinitrile
CID 15525239
2,2-difluoro-3-phenylpropanenitrile
CID 83855334
2-benzyl-2-(4-bromophenyl)but-3-enenitrile
CID 122229234
2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide
CID 173450691
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
CID 164682324
2,2-dibenzyl-3-hydroxypropanenitrile
CID 15566621
2-benzyl-2-methylbutanenitrile
CID 65377862
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
2-benzyl-2-(prop-2-enylamino)butanenitrile
CID 79008569
2-amino-2-benzylbut-3-enoic acid
CID 10976314

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethenylpropanedinitrile?
The IUPAC name of 2-benzyl-2-ethenylpropanedinitrile (CID 54049686) is 2-benzyl-2-ethenylpropanedinitrile.
What is the SMILES notation for 2-benzyl-2-ethenylpropanedinitrile?
The canonical SMILES for 2-benzyl-2-ethenylpropanedinitrile is C=CC(C#N)(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-ethenylpropanedinitrile?
The InChIKey is LRZYVGBNCBHBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-2-12(9-13,10-14)8-11-6-4-3-5-7-11/h2-7H,1,8H2.
What are the key properties of 2-benzyl-2-ethenylpropanedinitrile?
2-benzyl-2-ethenylpropanedinitrile has a molecular weight of 182.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethenylpropanedinitrile is sourced from PubChem (CID 54049686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).