methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate

C15H12BrNO5 — CID 660128

IUPACmethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12BrNO5/c1-20-15(19)10-5-11(16)14(18)17(7-10)6-9-2-3-12-13(4-9)22-8-21-12/h2-5,7H,6,8H2,1H3
InChIKeyJPCKTZROQCNHJX-UHFFFAOYSA-N
MW366.17 g/mol
LogP2.17
Rot. Bonds3

About methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate

methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate (PubChem CID 660128) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate
PubChem CID660128
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12BrNO5/c1-20-15(19)10-5-11(16)14(18)17(7-10)6-9-2-3-12-13(4-9)22-8-21-12/h2-5,7H,6,8H2,1H3
InChIKeyJPCKTZROQCNHJX-UHFFFAOYSA-N
XLogP2.17
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate (CID 660128) is methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate?
The InChIKey is JPCKTZROQCNHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-20-15(19)10-5-11(16)14(18)17(7-10)6-9-2-3-12-13(4-9)22-8-21-12/h2-5,7H,6,8H2,1H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate?
methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate has a molecular weight of 366.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 660128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).