3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid

C10H11N3O4 — CID 10681338

IUPAC3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(=O)c2noc(C)c12
InChIInChI=1S/C10H11N3O4/c1-5-8-6(2)17-12-9(8)10(16)13(11-5)4-3-7(14)15/h3-4H2,1-2H3,(H,14,15)
InChIKeySQMWJDPJEDLRAY-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.48
Rot. Bonds3

About 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid

3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid (PubChem CID 10681338) has the molecular formula C10H11N3O4 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid
PubChem CID10681338
Molecular FormulaC10H11N3O4
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(=O)c2noc(C)c12
InChIInChI=1S/C10H11N3O4/c1-5-8-6(2)17-12-9(8)10(16)13(11-5)4-3-7(14)15/h3-4H2,1-2H3,(H,14,15)
InChIKeySQMWJDPJEDLRAY-UHFFFAOYSA-N
XLogP0.48
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid?
The IUPAC name of 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid (CID 10681338) is 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid is Cc1nn(CCC(=O)O)c(=O)c2noc(C)c12.
What is the InChIKey of 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid?
The InChIKey is SQMWJDPJEDLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-5-8-6(2)17-12-9(8)10(16)13(11-5)4-3-7(14)15/h3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid?
3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanoic acid is sourced from PubChem (CID 10681338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).