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

C18H13ClN2 — CID 154709544

IUPAC5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile
SMILESCc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)cc2C#N)cc1
InChIInChI=1S/C18H13ClN2/c1-12-2-4-14(5-3-12)18-15(11-20)10-17(21-18)13-6-8-16(19)9-7-13/h2-10,21H,1H3
InChIKeyASTJFFJDEUIMNS-UHFFFAOYSA-N
MW292.77 g/mol
LogP5.18
Rot. Bonds2

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

5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 154709544) has the molecular formula C18H13ClN2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile
PubChem CID154709544
Molecular FormulaC18H13ClN2
Molecular Weight292.77 g/mol
Exact Mass292.08
IUPAC Name5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile
SMILESCc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)cc2C#N)cc1
InChIInChI=1S/C18H13ClN2/c1-12-2-4-14(5-3-12)18-15(11-20)10-17(21-18)13-6-8-16(19)9-7-13/h2-10,21H,1H3
InChIKeyASTJFFJDEUIMNS-UHFFFAOYSA-N
XLogP5.18
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.77
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile (CID 154709544) is 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile is Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)cc2C#N)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is ASTJFFJDEUIMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2/c1-12-2-4-14(5-3-12)18-15(11-20)10-17(21-18)13-6-8-16(19)9-7-13/h2-10,21H,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile?
5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 292.77 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 154709544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).