ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile

C16H20N2 — CID 153386821

IUPACethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
SMILESCC.Cc1cc(C)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C14H14N2.C2H6/c1-10-8-11(2)16(12(10)3)14-6-4-13(9-15)5-7-14;1-2/h4-8H,1-3H3;1-2H3
InChIKeyJCUPSLXKJWTSSX-UHFFFAOYSA-N
MW240.35 g/mol
LogP4.30
Rot. Bonds1

About ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile

ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile (PubChem CID 153386821) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Nameethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
PubChem CID153386821
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Nameethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
SMILESCC.Cc1cc(C)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C14H14N2.C2H6/c1-10-8-11(2)16(12(10)3)14-6-4-13(9-15)5-7-14;1-2/h4-8H,1-3H3;1-2H3
InChIKeyJCUPSLXKJWTSSX-UHFFFAOYSA-N
XLogP4.30
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile (CID 153386821) is ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile is CC.Cc1cc(C)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile?
The InChIKey is JCUPSLXKJWTSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2.C2H6/c1-10-8-11(2)16(12(10)3)14-6-4-13(9-15)5-7-14;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile?
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile has a molecular weight of 240.35 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 153386821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).