5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile

C16H18N2O — CID 116828197

IUPAC5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCOc1cc(C)c(-c2cc(C#N)c(C)[nH]2)c(C)c1C
InChIInChI=1S/C16H18N2O/c1-9-6-15(19-5)10(2)11(3)16(9)14-7-13(8-17)12(4)18-14/h6-7,18H,1-5H3
InChIKeyDVOCMHLAUNDNNX-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.80
Rot. Bonds2

About 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile

5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 116828197) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
PubChem CID116828197
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCOc1cc(C)c(-c2cc(C#N)c(C)[nH]2)c(C)c1C
InChIInChI=1S/C16H18N2O/c1-9-6-15(19-5)10(2)11(3)16(9)14-7-13(8-17)12(4)18-14/h6-7,18H,1-5H3
InChIKeyDVOCMHLAUNDNNX-UHFFFAOYSA-N
XLogP3.80
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828138
6-amino-2-(4-methoxy-2,3,6-trimethylphenyl)pyrimidine-4-carbonitrile
CID 116862722
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828140
4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazol-2-one
CID 116879765
4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione
CID 116879627
2-methyl-5-(2,3,4-trimethylphenyl)-1H-pyrrole-3-carbonitrile
CID 116828196
2-amino-5-(2,5-dimethoxy-4-methylphenyl)-1H-pyrrole-3-carbonitrile
CID 82299900
3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile
CID 102334301
3-chloro-2,5-dimethoxy-4-methylbenzonitrile
CID 117302242
[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide
CID 116975563
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1H-imidazole-2-carbonitrile
CID 116879961

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile (CID 116828197) is 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile is COc1cc(C)c(-c2cc(C#N)c(C)[nH]2)c(C)c1C.
What is the InChIKey of 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is DVOCMHLAUNDNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-9-6-15(19-5)10(2)11(3)16(9)14-7-13(8-17)12(4)18-14/h6-7,18H,1-5H3.
What are the key properties of 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 116828197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).