5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile

C15H14N2 — CID 100793307

IUPAC5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile
SMILESC=CCn1c(C#N)ccc1Cc1ccccc1
InChIInChI=1S/C15H14N2/c1-2-10-17-14(8-9-15(17)12-16)11-13-6-4-3-5-7-13/h2-9H,1,10-11H2
InChIKeyQIAGILOFLSFYON-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.14
Rot. Bonds4

About 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile

5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile (PubChem CID 100793307) has the molecular formula C15H14N2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile
PubChem CID100793307
Molecular FormulaC15H14N2
Molecular Weight222.29 g/mol
Exact Mass222.12
IUPAC Name5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile
SMILESC=CCn1c(C#N)ccc1Cc1ccccc1
InChIInChI=1S/C15H14N2/c1-2-10-17-14(8-9-15(17)12-16)11-13-6-4-3-5-7-13/h2-9H,1,10-11H2
InChIKeyQIAGILOFLSFYON-UHFFFAOYSA-N
XLogP3.14
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.14
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-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100793428
methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate
CID 100793310
1,2,5-tribenzylpyrrole
CID 15072584
1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100793534
5-phenyl-1-(3-phenylpropyl)pyrrole-2-carbonitrile
CID 91606925
1-(4-benzylphenyl)-4-hydroxy-3-prop-2-enylimidazole-2-thione
CID 90971785
4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile
CID 15312484
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid
CID 100793430
3-benzyl-1,2-bis(prop-2-enyl)indole
CID 162407224
benzylbenzene;thiocyanic acid
CID 172833701
5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 135402168
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115599

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile?
The IUPAC name of 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile (CID 100793307) is 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile?
The canonical SMILES for 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile is C=CCn1c(C#N)ccc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile?
The InChIKey is QIAGILOFLSFYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2/c1-2-10-17-14(8-9-15(17)12-16)11-13-6-4-3-5-7-13/h2-9H,1,10-11H2.
What are the key properties of 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile?
5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile is sourced from PubChem (CID 100793307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).