2-ethenyl-3-phenylbut-2-enenitrile

C12H11N — CID 91598563

IUPAC2-ethenyl-3-phenylbut-2-enenitrile
SMILESC=CC(C#N)=C(C)c1ccccc1
InChIInChI=1S/C12H11N/c1-3-11(9-13)10(2)12-7-5-4-6-8-12/h3-8H,1H2,2H3
InChIKeySIACTRMSZIXBHW-UHFFFAOYSA-N
MW169.23 g/mol
LogP3.17
Rot. Bonds2

About 2-ethenyl-3-phenylbut-2-enenitrile

2-ethenyl-3-phenylbut-2-enenitrile (PubChem CID 91598563) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 2-ethenyl-3-phenylbut-2-enenitrile.

Molecular Properties

Compound Name2-ethenyl-3-phenylbut-2-enenitrile
PubChem CID91598563
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name2-ethenyl-3-phenylbut-2-enenitrile
SMILESC=CC(C#N)=C(C)c1ccccc1
InChIInChI=1S/C12H11N/c1-3-11(9-13)10(2)12-7-5-4-6-8-12/h3-8H,1H2,2H3
InChIKeySIACTRMSZIXBHW-UHFFFAOYSA-N
XLogP3.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpenta-2,4-dien-3-ylbenzene
CID 175534652
(E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide
CID 130219993
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417
2-(2-deuterio-1-phenylethylidene)propanedinitrile
CID 10797212
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
(E)-2-cyano-3-phenylbut-2-enethioamide
CID 58003439
3-phenylbuta-1,3-dien-2-ylbenzene;[(Z)-3-phenylbut-2-en-2-yl]benzene
CID 143250660
1-phenylethanone;prop-2-enoic acid
CID 67861534
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
ethane;3-methylbut-2-en-2-ylbenzene
CID 91173123
3-anilino-2-phenylbut-2-enenitrile
CID 134837967
4-oxo-2-phenylpent-2-enenitrile
CID 91279412

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-phenylbut-2-enenitrile?
The IUPAC name of 2-ethenyl-3-phenylbut-2-enenitrile (CID 91598563) is 2-ethenyl-3-phenylbut-2-enenitrile.
What is the SMILES notation for 2-ethenyl-3-phenylbut-2-enenitrile?
The canonical SMILES for 2-ethenyl-3-phenylbut-2-enenitrile is C=CC(C#N)=C(C)c1ccccc1.
What is the InChIKey of 2-ethenyl-3-phenylbut-2-enenitrile?
The InChIKey is SIACTRMSZIXBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c1-3-11(9-13)10(2)12-7-5-4-6-8-12/h3-8H,1H2,2H3.
What are the key properties of 2-ethenyl-3-phenylbut-2-enenitrile?
2-ethenyl-3-phenylbut-2-enenitrile has a molecular weight of 169.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-phenylbut-2-enenitrile is sourced from PubChem (CID 91598563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).