1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile

C14H8F2N2O3 — CID 15029709

IUPAC1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile
SMILESCC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C14H8F2N2O3/c1-8(19)18-6-9(5-17)11(7-18)10-3-2-4-12-13(10)21-14(15,16)20-12/h2-4,6-7H,1H3
InChIKeyUXEGPUFCXLOGNE-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.01
Rot. Bonds1

About 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile

1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile (PubChem CID 15029709) has the molecular formula C14H8F2N2O3 and a molecular weight of 290.23 g/mol. Its IUPAC name is 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile
PubChem CID15029709
Molecular FormulaC14H8F2N2O3
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile
SMILESCC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C14H8F2N2O3/c1-8(19)18-6-9(5-17)11(7-18)10-3-2-4-12-13(10)21-14(15,16)20-12/h2-4,6-7H,1H3
InChIKeyUXEGPUFCXLOGNE-UHFFFAOYSA-N
XLogP3.01
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile?
The IUPAC name of 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile (CID 15029709) is 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile is CC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1.
What is the InChIKey of 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile?
The InChIKey is UXEGPUFCXLOGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O3/c1-8(19)18-6-9(5-17)11(7-18)10-3-2-4-12-13(10)21-14(15,16)20-12/h2-4,6-7H,1H3.
What are the key properties of 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile?
1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile has a molecular weight of 290.23 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile is sourced from PubChem (CID 15029709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).