4-acetyl-2-pyrrol-1-ylbenzonitrile

C13H10N2O — CID 1472880

IUPAC4-acetyl-2-pyrrol-1-ylbenzonitrile
SMILESCC(=O)c1ccc(C#N)c(-n2cccc2)c1
InChIInChI=1S/C13H10N2O/c1-10(16)11-4-5-12(9-14)13(8-11)15-6-2-3-7-15/h2-8H,1H3
InChIKeyRBOYSPLQMRWUAS-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.55
Rot. Bonds2

About 4-acetyl-2-pyrrol-1-ylbenzonitrile

4-acetyl-2-pyrrol-1-ylbenzonitrile (PubChem CID 1472880) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-acetyl-2-pyrrol-1-ylbenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-pyrrol-1-ylbenzonitrile
PubChem CID1472880
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name4-acetyl-2-pyrrol-1-ylbenzonitrile
SMILESCC(=O)c1ccc(C#N)c(-n2cccc2)c1
InChIInChI=1S/C13H10N2O/c1-10(16)11-4-5-12(9-14)13(8-11)15-6-2-3-7-15/h2-8H,1H3
InChIKeyRBOYSPLQMRWUAS-UHFFFAOYSA-N
XLogP2.55
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-pyrrol-1-ylbenzonitrile?
The IUPAC name of 4-acetyl-2-pyrrol-1-ylbenzonitrile (CID 1472880) is 4-acetyl-2-pyrrol-1-ylbenzonitrile.
What is the SMILES notation for 4-acetyl-2-pyrrol-1-ylbenzonitrile?
The canonical SMILES for 4-acetyl-2-pyrrol-1-ylbenzonitrile is CC(=O)c1ccc(C#N)c(-n2cccc2)c1.
What is the InChIKey of 4-acetyl-2-pyrrol-1-ylbenzonitrile?
The InChIKey is RBOYSPLQMRWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-10(16)11-4-5-12(9-14)13(8-11)15-6-2-3-7-15/h2-8H,1H3.
What are the key properties of 4-acetyl-2-pyrrol-1-ylbenzonitrile?
4-acetyl-2-pyrrol-1-ylbenzonitrile has a molecular weight of 210.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-pyrrol-1-ylbenzonitrile is sourced from PubChem (CID 1472880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).