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

C11H13N3O4 — CID 10682160

IUPAC4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2noc(C)c12
InChIInChI=1S/C11H13N3O4/c1-6-9-7(2)18-13-10(9)11(17)14(12-6)5-3-4-8(15)16/h3-5H2,1-2H3,(H,15,16)
InChIKeyKBIUGAWOZQXNTH-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.87
Rot. Bonds4

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

4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid (PubChem CID 10682160) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid
PubChem CID10682160
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2noc(C)c12
InChIInChI=1S/C11H13N3O4/c1-6-9-7(2)18-13-10(9)11(17)14(12-6)5-3-4-8(15)16/h3-5H2,1-2H3,(H,15,16)
InChIKeyKBIUGAWOZQXNTH-UHFFFAOYSA-N
XLogP0.87
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
The IUPAC name of 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid (CID 10682160) is 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid.
What is the SMILES notation for 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
The canonical SMILES for 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid is Cc1nn(CCCC(=O)O)c(=O)c2noc(C)c12.
What is the InChIKey of 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
The InChIKey is KBIUGAWOZQXNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6-9-7(2)18-13-10(9)11(17)14(12-6)5-3-4-8(15)16/h3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid is sourced from PubChem (CID 10682160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).