2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile

C18H14N2 — CID 154709543

IUPAC2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile
SMILESCc1ccc(-c2[nH]c(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C18H14N2/c1-13-7-9-15(10-8-13)18-16(12-19)11-17(20-18)14-5-3-2-4-6-14/h2-11,20H,1H3
InChIKeyQOWVVOHNCNAORK-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.53
Rot. Bonds2

About 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile

2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile (PubChem CID 154709543) has the molecular formula C18H14N2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile
PubChem CID154709543
Molecular FormulaC18H14N2
Molecular Weight258.32 g/mol
Exact Mass258.12
IUPAC Name2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile
SMILESCc1ccc(-c2[nH]c(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C18H14N2/c1-13-7-9-15(10-8-13)18-16(12-19)11-17(20-18)14-5-3-2-4-6-14/h2-11,20H,1H3
InChIKeyQOWVVOHNCNAORK-UHFFFAOYSA-N
XLogP4.53
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile (CID 154709543) is 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile is Cc1ccc(-c2[nH]c(-c3ccccc3)cc2C#N)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile?
The InChIKey is QOWVVOHNCNAORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2/c1-13-7-9-15(10-8-13)18-16(12-19)11-17(20-18)14-5-3-2-4-6-14/h2-11,20H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile?
2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-phenyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 154709543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).