methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C16H12N2O5 — CID 8833981

IUPACmethyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12
InChIInChI=1S/C16H12N2O5/c1-8-14-10(16(19)20-2)6-11(17-15(14)23-18-8)9-3-4-12-13(5-9)22-7-21-12/h3-6H,7H2,1-2H3
InChIKeyHRMIUISNDCWUKE-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.71
Rot. Bonds2

About methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 8833981) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID8833981
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Namemethyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12
InChIInChI=1S/C16H12N2O5/c1-8-14-10(16(19)20-2)6-11(17-15(14)23-18-8)9-3-4-12-13(5-9)22-7-21-12/h3-6H,7H2,1-2H3
InChIKeyHRMIUISNDCWUKE-UHFFFAOYSA-N
XLogP2.71
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 8833981) is methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12.
What is the InChIKey of methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is HRMIUISNDCWUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-8-14-10(16(19)20-2)6-11(17-15(14)23-18-8)9-3-4-12-13(5-9)22-7-21-12/h3-6H,7H2,1-2H3.
What are the key properties of methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,3-benzodioxol-5-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 8833981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).