3-(2-ethylphenyl)prop-2-enenitrile

C11H11N — CID 76943440

IUPAC3-(2-ethylphenyl)prop-2-enenitrile
SMILESCCc1ccccc1C=CC#N
InChIInChI=1S/C11H11N/c1-2-10-6-3-4-7-11(10)8-5-9-12/h3-8H,2H2,1H3
InChIKeyACTYTHIQTVVESB-UHFFFAOYSA-N
MW157.22 g/mol
LogP2.79
Rot. Bonds2

About 3-(2-ethylphenyl)prop-2-enenitrile

3-(2-ethylphenyl)prop-2-enenitrile (PubChem CID 76943440) has the molecular formula C11H11N and a molecular weight of 157.22 g/mol. Its IUPAC name is 3-(2-ethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-ethylphenyl)prop-2-enenitrile
PubChem CID76943440
Molecular FormulaC11H11N
Molecular Weight157.22 g/mol
Exact Mass157.09
IUPAC Name3-(2-ethylphenyl)prop-2-enenitrile
SMILESCCc1ccccc1C=CC#N
InChIInChI=1S/C11H11N/c1-2-10-6-3-4-7-11(10)8-5-9-12/h3-8H,2H2,1H3
InChIKeyACTYTHIQTVVESB-UHFFFAOYSA-N
XLogP2.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 52.79
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

1-ethyl-2-[(E)-2-(2-ethylphenyl)ethenyl]benzene
CID 173096037
3-[2-(2-cyanoethenyl)phenyl]propanoic acid
CID 169483905
1-ethyl-2-[(Z)-2-phenylethenyl]benzene
CID 142017215
1-ethyl-2-[(E)-prop-1-enyl]benzene;prop-1-yne
CID 142194748
1,4-bis[(E)-2-(2-ethylphenyl)ethenyl]-2,3,5,6-tetramethylbenzene
CID 102216000
2,3,5,6-tetrakis[2-(2-ethylphenyl)ethenyl]pyrazine
CID 54435957
(E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile
CID 82509981
(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531
3-(2-iodophenyl)prop-2-enenitrile
CID 5013093
(Z)-3-(2-chlorophenyl)prop-2-enenitrile
CID 11205957
2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2-ethylphenyl)prop-2-enenitrile (CID 76943440) is 3-(2-ethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-ethylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-ethylphenyl)prop-2-enenitrile is CCc1ccccc1C=CC#N.
What is the InChIKey of 3-(2-ethylphenyl)prop-2-enenitrile?
The InChIKey is ACTYTHIQTVVESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N/c1-2-10-6-3-4-7-11(10)8-5-9-12/h3-8H,2H2,1H3.
What are the key properties of 3-(2-ethylphenyl)prop-2-enenitrile?
3-(2-ethylphenyl)prop-2-enenitrile has a molecular weight of 157.22 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 76943440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).