3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile

C17H18N2O — CID 114484990

IUPAC3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C17H18N2O/c1-12(2)17(20)16-6-7-19(11-16)10-15-5-4-14(9-18)8-13(15)3/h4-8,11-12H,10H2,1-3H3
InChIKeyBKKALGLWYYDSEG-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.56
Rot. Bonds4

About 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile

3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 114484990) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID114484990
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C17H18N2O/c1-12(2)17(20)16-6-7-19(11-16)10-15-5-4-14(9-18)8-13(15)3/h4-8,11-12H,10H2,1-3H3
InChIKeyBKKALGLWYYDSEG-UHFFFAOYSA-N
XLogP3.56
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485050
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355
2-methyl-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79109764
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 114484314
4-amino-1-[(4-cyano-2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 107345349
4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097598
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
CID 114481345

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile (CID 114484990) is 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile is Cc1cc(C#N)ccc1Cn1ccc(C(=O)C(C)C)c1.
What is the InChIKey of 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is BKKALGLWYYDSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12(2)17(20)16-6-7-19(11-16)10-15-5-4-14(9-18)8-13(15)3/h4-8,11-12H,10H2,1-3H3.
What are the key properties of 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile?
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 114484990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).