methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate

C14H8F2N2O4 — CID 15029718

IUPACmethyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
SMILESCOC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C14H8F2N2O4/c1-20-13(19)18-6-8(5-17)10(7-18)9-3-2-4-11-12(9)22-14(15,16)21-11/h2-4,6-7H,1H3
InChIKeyFXSGEEWXNRDIMT-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.96
Rot. Bonds1

About methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate

methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate (PubChem CID 15029718) has the molecular formula C14H8F2N2O4 and a molecular weight of 306.22 g/mol. Its IUPAC name is methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
PubChem CID15029718
Molecular FormulaC14H8F2N2O4
Molecular Weight306.22 g/mol
Exact Mass306.05
IUPAC Namemethyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
SMILESCOC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C14H8F2N2O4/c1-20-13(19)18-6-8(5-17)10(7-18)9-3-2-4-11-12(9)22-14(15,16)21-11/h2-4,6-7H,1H3
InChIKeyFXSGEEWXNRDIMT-UHFFFAOYSA-N
XLogP2.96
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate 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 methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
The IUPAC name of methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate (CID 15029718) is methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
The canonical SMILES for methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate is COC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1.
What is the InChIKey of methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
The InChIKey is FXSGEEWXNRDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O4/c1-20-13(19)18-6-8(5-17)10(7-18)9-3-2-4-11-12(9)22-14(15,16)21-11/h2-4,6-7H,1H3.
What are the key properties of methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate has a molecular weight of 306.22 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 15029718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).