5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile

C18H22N2 — CID 116828580

IUPAC5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
SMILESCc1ccc(C(C)(C)C)cc1-c1cc(C#N)c(C)n1C
InChIInChI=1S/C18H22N2/c1-12-7-8-15(18(3,4)5)10-16(12)17-9-14(11-19)13(2)20(17)6/h7-10H,1-6H3
InChIKeyYKOCYROJZJQFFA-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.48
Rot. Bonds1

About 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile

5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile (PubChem CID 116828580) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
PubChem CID116828580
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
SMILESCc1ccc(C(C)(C)C)cc1-c1cc(C#N)c(C)n1C
InChIInChI=1S/C18H22N2/c1-12-7-8-15(18(3,4)5)10-16(12)17-9-14(11-19)13(2)20(17)6/h7-10H,1-6H3
InChIKeyYKOCYROJZJQFFA-UHFFFAOYSA-N
XLogP4.48
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828589
5-(2,5-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828593
5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828603
1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile
CID 116828653
4-(5-tert-butyl-2-methylphenyl)-1-methylimidazole
CID 82081404
2-fluoro-3-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 154468811
5-(5-tert-butyl-2-methylphenyl)-1,2-oxazole
CID 116868799
2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840573
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
1-butyl-6-(2,5-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82519838
1,4-ditert-butyl-2-(2,5-dimethylphenyl)benzene
CID 173062231
4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline
CID 135331486

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile (CID 116828580) is 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile is Cc1ccc(C(C)(C)C)cc1-c1cc(C#N)c(C)n1C.
What is the InChIKey of 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The InChIKey is YKOCYROJZJQFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-12-7-8-15(18(3,4)5)10-16(12)17-9-14(11-19)13(2)20(17)6/h7-10H,1-6H3.
What are the key properties of 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile has a molecular weight of 266.39 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 116828580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).