4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile

C15H14N2O — CID 84616706

IUPAC4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
SMILESCC(=O)c1ccn(Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H14N2O/c1-11-15(12(2)18)7-8-17(11)10-14-5-3-13(9-16)4-6-14/h3-8H,10H2,1-2H3
InChIKeyIHCGWFWXJBDNDD-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.92
Rot. Bonds3

About 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile

4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile (PubChem CID 84616706) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
PubChem CID84616706
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
SMILESCC(=O)c1ccn(Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H14N2O/c1-11-15(12(2)18)7-8-17(11)10-14-5-3-13(9-16)4-6-14/h3-8H,10H2,1-2H3
InChIKeyIHCGWFWXJBDNDD-UHFFFAOYSA-N
XLogP2.92
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile (CID 84616706) is 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile is CC(=O)c1ccn(Cc2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile?
The InChIKey is IHCGWFWXJBDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-11-15(12(2)18)7-8-17(11)10-14-5-3-13(9-16)4-6-14/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile?
4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 84616706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).