5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile

C15H16N2O — CID 116828138

IUPAC5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCOc1c(C)cc(C)cc1-c1cc(C#N)c(C)[nH]1
InChIInChI=1S/C15H16N2O/c1-9-5-10(2)15(18-4)13(6-9)14-7-12(8-16)11(3)17-14/h5-7,17H,1-4H3
InChIKeyQBUMUDBKJUSVFJ-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.49
Rot. Bonds2

About 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile

5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 116828138) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
PubChem CID116828138
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCOc1c(C)cc(C)cc1-c1cc(C#N)c(C)[nH]1
InChIInChI=1S/C15H16N2O/c1-9-5-10(2)15(18-4)13(6-9)14-7-12(8-16)11(3)17-14/h5-7,17H,1-4H3
InChIKeyQBUMUDBKJUSVFJ-UHFFFAOYSA-N
XLogP3.49
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828197
2-methyl-5-(2,3,4-trimethylphenyl)-1H-pyrrole-3-carbonitrile
CID 116828196
5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828140
5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
CID 116858895
5-(2-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828202
4-(2-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile
CID 116851937
5-(1-benzothiophen-3-yl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828195
5-(2-aminooxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294814
5-(2-methoxy-3,5-dimethylphenyl)-N-methyl-1H-pyrazol-3-amine
CID 116827245
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828179
5-(4-ethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 59930384

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile (CID 116828138) is 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile is COc1c(C)cc(C)cc1-c1cc(C#N)c(C)[nH]1.
What is the InChIKey of 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is QBUMUDBKJUSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-9-5-10(2)15(18-4)13(6-9)14-7-12(8-16)11(3)17-14/h5-7,17H,1-4H3.
What are the key properties of 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 116828138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).