5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile

C16H16N2 — CID 100793428

IUPAC5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile
SMILESC=CCn1c(C#N)ccc1CCc1ccccc1
InChIInChI=1S/C16H16N2/c1-2-12-18-15(10-11-16(18)13-17)9-8-14-6-4-3-5-7-14/h2-7,10-11H,1,8-9,12H2
InChIKeyMQVLPLRERXPYQP-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.33
Rot. Bonds5

About 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile

5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile (PubChem CID 100793428) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile
PubChem CID100793428
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile
SMILESC=CCn1c(C#N)ccc1CCc1ccccc1
InChIInChI=1S/C16H16N2/c1-2-12-18-15(10-11-16(18)13-17)9-8-14-6-4-3-5-7-14/h2-7,10-11H,1,8-9,12H2
InChIKeyMQVLPLRERXPYQP-UHFFFAOYSA-N
XLogP3.33
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.33
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

5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile
CID 100793307
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid
CID 100793430
5-phenyl-1-(3-phenylpropyl)pyrrole-2-carbonitrile
CID 91606925
1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793435
2-methyl-1,5-bis(2-phenylethyl)pyrrole
CID 102088618
benzene;2-phenylethylbenzene
CID 18982764
4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile
CID 15312484
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751
prop-2-enylbenzene
CID 159998516
4-phenyl-2-(prop-2-enylamino)butanenitrile
CID 62880086
but-3-enylbenzene;silver
CID 174999453
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile?
The IUPAC name of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile (CID 100793428) is 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile is C=CCn1c(C#N)ccc1CCc1ccccc1.
What is the InChIKey of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile?
The InChIKey is MQVLPLRERXPYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-2-12-18-15(10-11-16(18)13-17)9-8-14-6-4-3-5-7-14/h2-7,10-11H,1,8-9,12H2.
What are the key properties of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile?
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile has a molecular weight of 236.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile is sourced from PubChem (CID 100793428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).