5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile

C16H18N2O — CID 116828140

IUPAC5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCOc1cc(C(C)C)ccc1-c1cc(C#N)c(C)[nH]1
InChIInChI=1S/C16H18N2O/c1-10(2)12-5-6-14(16(8-12)19-4)15-7-13(9-17)11(3)18-15/h5-8,10,18H,1-4H3
InChIKeyIHRDXOWWVKTVQV-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.99
Rot. Bonds3

About 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile

5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 116828140) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
PubChem CID116828140
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCOc1cc(C(C)C)ccc1-c1cc(C#N)c(C)[nH]1
InChIInChI=1S/C16H18N2O/c1-10(2)12-5-6-14(16(8-12)19-4)15-7-13(9-17)11(3)18-15/h5-8,10,18H,1-4H3
InChIKeyIHRDXOWWVKTVQV-UHFFFAOYSA-N
XLogP3.99
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-methyl-5-(2,3,4-trimethylphenyl)-1H-pyrrole-3-carbonitrile
CID 116828196
5-(2-methoxy-3,5-dimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828138
2-chloro-5-(2-methoxy-4-propan-2-ylphenyl)-1H-imidazole
CID 116884410
5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828197
[5-(2-methoxy-4-propan-2-ylphenyl)-1H-imidazol-2-yl]methanol
CID 116878297
2-amino-5-(2,5-dimethoxy-4-methylphenyl)-1H-pyrrole-3-carbonitrile
CID 82299900
4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile
CID 172989867
5-(2-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828202
2-methyl-5-propan-2-yl-1H-pyrrole-3-carbonitrile
CID 15883174
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile (CID 116828140) is 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile is COc1cc(C(C)C)ccc1-c1cc(C#N)c(C)[nH]1.
What is the InChIKey of 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is IHRDXOWWVKTVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-10(2)12-5-6-14(16(8-12)19-4)15-7-13(9-17)11(3)18-15/h5-8,10,18H,1-4H3.
What are the key properties of 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 116828140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).