5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile

C17H18N2O — CID 24987377

IUPAC5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H18N2O/c1-17(2,3)16(20)13-7-5-12(6-8-13)15-10-9-14(11-18)19(15)4/h5-10H,1-4H3
InChIKeyPIIBHVFIQOSICN-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.79
Rot. Bonds2

About 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile

5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 24987377) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile
PubChem CID24987377
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H18N2O/c1-17(2,3)16(20)13-7-5-12(6-8-13)15-10-9-14(11-18)19(15)4/h5-10H,1-4H3
InChIKeyPIIBHVFIQOSICN-UHFFFAOYSA-N
XLogP3.79
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
CID 5975065
5-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 16004661
1-Methyl-5-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrrole-2-carbonitrile
CID 16225747
1-methyl-5-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrrole-2-carbonitrile
CID 24987018
5-(4-acetylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987026
1-Methyl-5-(4-propionylphenyl)-1H-pyrrole-2-carbonitrile
CID 24987374
1-Methyl-5-[4-(thien-2-ylcarbonyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 24987375
5-(4-benzoylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987376
5-{4-[(1E)-N-hydroxy-2,2-dimethylpropanimidoyl]-phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862352
1-[4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)phenyl]ethanone
CID 846102
6-Methyl-2-[2-(4-methylphenyl)-2-oxoethyl]-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium
CID 1635460

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile (CID 24987377) is 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is PIIBHVFIQOSICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-17(2,3)16(20)13-7-5-12(6-8-13)15-10-9-14(11-18)19(15)4/h5-10H,1-4H3.
What are the key properties of 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 24987377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).