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

C14H12N2O5 — CID 7663589

IUPACmethyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C14H12N2O5/c1-19-14(18)7-16-13(17)5-3-10(15-16)9-2-4-11-12(6-9)21-8-20-11/h2-6H,7-8H2,1H3
InChIKeyFUWQGVRVTFVLCF-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.81
Rot. Bonds3

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

methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 7663589) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID7663589
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C14H12N2O5/c1-19-14(18)7-16-13(17)5-3-10(15-16)9-2-4-11-12(6-9)21-8-20-11/h2-6H,7-8H2,1H3
InChIKeyFUWQGVRVTFVLCF-UHFFFAOYSA-N
XLogP0.81
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7663844
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 121051229
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376463
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide
CID 121051210
6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
CID 121051227
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 121051243
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(6-oxopyridazin-1-yl)ethyl]acetamide
CID 121051226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate (CID 7663589) is methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is FUWQGVRVTFVLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-19-14(18)7-16-13(17)5-3-10(15-16)9-2-4-11-12(6-9)21-8-20-11/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 288.26 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 7663589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).