methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate

C16H16N2O5 — CID 7663599

IUPACmethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@H](C(=O)OC)n1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C16H16N2O5/c1-3-12(16(20)21-2)18-15(19)7-5-11(17-18)10-4-6-13-14(8-10)23-9-22-13/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1
InChIKeySYMMZAUEKSFAAM-GFCCVEGCSA-N
MW316.31 g/mol
LogP1.76
Rot. Bonds4

About methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7663599) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7663599
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@H](C(=O)OC)n1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C16H16N2O5/c1-3-12(16(20)21-2)18-15(19)7-5-11(17-18)10-4-6-13-14(8-10)23-9-22-13/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1
InChIKeySYMMZAUEKSFAAM-GFCCVEGCSA-N
XLogP1.76
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate (CID 7663599) is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate is CC[C@H](C(=O)OC)n1nc(-c2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is SYMMZAUEKSFAAM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-12(16(20)21-2)18-15(19)7-5-11(17-18)10-4-6-13-14(8-10)23-9-22-13/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 316.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7663599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).