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

C16H10F2N2O4 — CID 15029719

IUPACprop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
SMILESC=CCOC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C16H10F2N2O4/c1-2-6-22-15(21)20-8-10(7-19)12(9-20)11-4-3-5-13-14(11)24-16(17,18)23-13/h2-5,8-9H,1,6H2
InChIKeyFNFIOENPWASKPG-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.52
Rot. Bonds3

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

prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate (PubChem CID 15029719) has the molecular formula C16H10F2N2O4 and a molecular weight of 332.26 g/mol. Its IUPAC name is prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
PubChem CID15029719
Molecular FormulaC16H10F2N2O4
Molecular Weight332.26 g/mol
Exact Mass332.06
IUPAC Nameprop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
SMILESC=CCOC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C16H10F2N2O4/c1-2-6-22-15(21)20-8-10(7-19)12(9-20)11-4-3-5-13-14(11)24-16(17,18)23-13/h2-5,8-9H,1,6H2
InChIKeyFNFIOENPWASKPG-UHFFFAOYSA-N
XLogP3.52
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
The IUPAC name of prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate (CID 15029719) is prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate is C=CCOC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1.
What is the InChIKey of prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
The InChIKey is FNFIOENPWASKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O4/c1-2-6-22-15(21)20-8-10(7-19)12(9-20)11-4-3-5-13-14(11)24-16(17,18)23-13/h2-5,8-9H,1,6H2.
What are the key properties of prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate?
prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 15029719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).