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

C15H10F2N2O4 — CID 15029714

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile
SMILESCOCC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C15H10F2N2O4/c1-21-8-13(20)19-6-9(5-18)11(7-19)10-3-2-4-12-14(10)23-15(16,17)22-12/h2-4,6-7H,8H2,1H3
InChIKeyXDOZUDXAZXXPFH-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.63
Rot. Bonds3

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

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile (PubChem CID 15029714) has the molecular formula C15H10F2N2O4 and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile
PubChem CID15029714
Molecular FormulaC15H10F2N2O4
Molecular Weight320.25 g/mol
Exact Mass320.06
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile
SMILESCOCC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C15H10F2N2O4/c1-21-8-13(20)19-6-9(5-18)11(7-19)10-3-2-4-12-14(10)23-15(16,17)22-12/h2-4,6-7H,8H2,1H3
InChIKeyXDOZUDXAZXXPFH-UHFFFAOYSA-N
XLogP2.63
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile (CID 15029714) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile is COCC(=O)n1cc(C#N)c(-c2cccc3c2OC(F)(F)O3)c1.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile?
The InChIKey is XDOZUDXAZXXPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O4/c1-21-8-13(20)19-6-9(5-18)11(7-19)10-3-2-4-12-14(10)23-15(16,17)22-12/h2-4,6-7H,8H2,1H3.
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile has a molecular weight of 320.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 15029714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).