4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile

C15H16N2 — CID 117001400

IUPAC4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile
SMILESCC(C)(C)c1ccc(-c2c[nH]c(C#N)c2)cc1
InChIInChI=1S/C15H16N2/c1-15(2,3)13-6-4-11(5-7-13)12-8-14(9-16)17-10-12/h4-8,10,17H,1-3H3
InChIKeyIHTKZBFCVJUAJA-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.85
Rot. Bonds1

About 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile

4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile (PubChem CID 117001400) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile
PubChem CID117001400
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile
SMILESCC(C)(C)c1ccc(-c2c[nH]c(C#N)c2)cc1
InChIInChI=1S/C15H16N2/c1-15(2,3)13-6-4-11(5-7-13)12-8-14(9-16)17-10-12/h4-8,10,17H,1-3H3
InChIKeyIHTKZBFCVJUAJA-UHFFFAOYSA-N
XLogP3.85
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile (CID 117001400) is 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile is CC(C)(C)c1ccc(-c2c[nH]c(C#N)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is IHTKZBFCVJUAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-15(2,3)13-6-4-11(5-7-13)12-8-14(9-16)17-10-12/h4-8,10,17H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile?
4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 224.31 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 117001400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).