diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate

C19H20BrNO6 — CID 1094567

IUPACdiethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H20BrNO6/c1-4-24-18(22)12-8-21(3)9-13(19(23)25-5-2)17(12)11-6-15-16(7-14(11)20)27-10-26-15/h6-9,17H,4-5,10H2,1-3H3
InChIKeyJCYOZAHFBKBZRS-UHFFFAOYSA-N
MW438.27 g/mol
LogP3.10
Rot. Bonds5

About diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1094567) has the molecular formula C19H20BrNO6 and a molecular weight of 438.27 g/mol. Its IUPAC name is diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1094567
Molecular FormulaC19H20BrNO6
Molecular Weight438.27 g/mol
Exact Mass437.05
IUPAC Namediethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H20BrNO6/c1-4-24-18(22)12-8-21(3)9-13(19(23)25-5-2)17(12)11-6-15-16(7-14(11)20)27-10-26-15/h6-9,17H,4-5,10H2,1-3H3
InChIKeyJCYOZAHFBKBZRS-UHFFFAOYSA-N
XLogP3.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate (CID 1094567) is diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc2c(cc1Br)OCO2.
What is the InChIKey of diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JCYOZAHFBKBZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO6/c1-4-24-18(22)12-8-21(3)9-13(19(23)25-5-2)17(12)11-6-15-16(7-14(11)20)27-10-26-15/h6-9,17H,4-5,10H2,1-3H3.
What are the key properties of diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 438.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1094567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).