5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile

C16H18N2O — CID 116828589

IUPAC5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
SMILESCOc1cc(C)c(C)cc1-c1cc(C#N)c(C)n1C
InChIInChI=1S/C16H18N2O/c1-10-6-14(16(19-5)7-11(10)2)15-8-13(9-17)12(3)18(15)4/h6-8H,1-5H3
InChIKeyYWRXPAZCWZJNGX-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.50
Rot. Bonds2

About 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile

5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile (PubChem CID 116828589) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
PubChem CID116828589
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
SMILESCOc1cc(C)c(C)cc1-c1cc(C#N)c(C)n1C
InChIInChI=1S/C16H18N2O/c1-10-6-14(16(19-5)7-11(10)2)15-8-13(9-17)12(3)18(15)4/h6-8H,1-5H3
InChIKeyYWRXPAZCWZJNGX-UHFFFAOYSA-N
XLogP3.50
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828580
5-(2-methoxy-4,5-dimethylphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858633
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
5-(2,5-dimethoxy-4-methylphenyl)-1-methylpyrazole
CID 116869159
2-amino-5-(2,5-dimethoxy-4-methylphenyl)-1H-pyrrole-3-carbonitrile
CID 82299900
4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
CID 171020937
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
5-fluoro-4-methoxy-2-(methoxymethyl)benzonitrile
CID 117284977

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile (CID 116828589) is 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile is COc1cc(C)c(C)cc1-c1cc(C#N)c(C)n1C.
What is the InChIKey of 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The InChIKey is YWRXPAZCWZJNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-10-6-14(16(19-5)7-11(10)2)15-8-13(9-17)12(3)18(15)4/h6-8H,1-5H3.
What are the key properties of 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile?
5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 116828589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).