3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile

C15H16N2 — CID 84616508

IUPAC3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cn2c(C)cc(C)c2C#N)cc1
InChIInChI=1S/C15H16N2/c1-11-4-6-14(7-5-11)10-17-13(3)8-12(2)15(17)9-16/h4-8H,10H2,1-3H3
InChIKeySCBFDUDYADWLFD-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.33
Rot. Bonds2

About 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 84616508) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID84616508
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cn2c(C)cc(C)c2C#N)cc1
InChIInChI=1S/C15H16N2/c1-11-4-6-14(7-5-11)10-17-13(3)8-12(2)15(17)9-16/h4-8H,10H2,1-3H3
InChIKeySCBFDUDYADWLFD-UHFFFAOYSA-N
XLogP3.33
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile
CID 82269060
1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile
CID 84616542
2-chloro-1-[(4-fluorophenyl)methyl]-5-methylindole-3-carbonitrile
CID 82268508
9-[[4-[(3,6-dimethylcarbazol-9-yl)methyl]phenyl]methyl]-3,6-dimethylcarbazole
CID 58883537
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 87958234
2-[5-methyl-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82333203
4,5-dimethyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 82119679
4-[(2-amino-7-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 115552449
4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
CID 39768352
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]benzonitrile
CID 134083964
5,6-dimethyl-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 25128386

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile (CID 84616508) is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile is Cc1ccc(Cn2c(C)cc(C)c2C#N)cc1.
What is the InChIKey of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is SCBFDUDYADWLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-11-4-6-14(7-5-11)10-17-13(3)8-12(2)15(17)9-16/h4-8H,10H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 224.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 84616508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).