dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate

C17H16ClNO6 — CID 610974

IUPACdimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H16ClNO6/c1-19-6-10(16(20)22-2)15(11(7-19)17(21)23-3)9-4-13-14(5-12(9)18)25-8-24-13/h4-7,15H,8H2,1-3H3
InChIKeyBJZROMNRNJDBHK-UHFFFAOYSA-N
MW365.77 g/mol
LogP2.21
Rot. Bonds3

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

dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 610974) has the molecular formula C17H16ClNO6 and a molecular weight of 365.77 g/mol. Its IUPAC name is dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
PubChem CID610974
Molecular FormulaC17H16ClNO6
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Namedimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H16ClNO6/c1-19-6-10(16(20)22-2)15(11(7-19)17(21)23-3)9-4-13-14(5-12(9)18)25-8-24-13/h4-7,15H,8H2,1-3H3
InChIKeyBJZROMNRNJDBHK-UHFFFAOYSA-N
XLogP2.21
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate (CID 610974) is dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1cc2c(cc1Cl)OCO2.
What is the InChIKey of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is BJZROMNRNJDBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6/c1-19-6-10(16(20)22-2)15(11(7-19)17(21)23-3)9-4-13-14(5-12(9)18)25-8-24-13/h4-7,15H,8H2,1-3H3.
What are the key properties of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 365.77 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).