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

C13H8F2N2O2 — CID 20724507

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C13H8F2N2O2/c1-17-6-8(5-16)10(7-17)9-3-2-4-11-12(9)19-13(14,15)18-11/h2-4,6-7H,1H3
InChIKeyJVZCNUZYMSOKSE-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.89
Rot. Bonds1

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

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile (PubChem CID 20724507) has the molecular formula C13H8F2N2O2 and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile
PubChem CID20724507
Molecular FormulaC13H8F2N2O2
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C13H8F2N2O2/c1-17-6-8(5-16)10(7-17)9-3-2-4-11-12(9)19-13(14,15)18-11/h2-4,6-7H,1H3
InChIKeyJVZCNUZYMSOKSE-UHFFFAOYSA-N
XLogP2.89
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile (CID 20724507) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile?
The InChIKey is JVZCNUZYMSOKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O2/c1-17-6-8(5-16)10(7-17)9-3-2-4-11-12(9)19-13(14,15)18-11/h2-4,6-7H,1H3.
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile has a molecular weight of 262.22 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 20724507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).