4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile

C16H16N2 — CID 145494084

IUPAC4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESC=C(CC)c1cn(-c2ccc(C)cc2)cc1C#N
InChIInChI=1S/C16H16N2/c1-4-13(3)16-11-18(10-14(16)9-17)15-7-5-12(2)6-8-15/h5-8,10-11H,3-4H2,1-2H3
InChIKeyYRQWKPYCAKUWDP-UHFFFAOYSA-N
MW236.32 g/mol
LogP4.08
Rot. Bonds3

About 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile

4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile (PubChem CID 145494084) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile
PubChem CID145494084
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESC=C(CC)c1cn(-c2ccc(C)cc2)cc1C#N
InChIInChI=1S/C16H16N2/c1-4-13(3)16-11-18(10-14(16)9-17)15-7-5-12(2)6-8-15/h5-8,10-11H,3-4H2,1-2H3
InChIKeyYRQWKPYCAKUWDP-UHFFFAOYSA-N
XLogP4.08
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile (CID 145494084) is 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile is C=C(CC)c1cn(-c2ccc(C)cc2)cc1C#N.
What is the InChIKey of 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile?
The InChIKey is YRQWKPYCAKUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-4-13(3)16-11-18(10-14(16)9-17)15-7-5-12(2)6-8-15/h5-8,10-11H,3-4H2,1-2H3.
What are the key properties of 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile?
4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile has a molecular weight of 236.32 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 145494084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).