2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid

C14H10ClN3O4 — CID 10245414

IUPAC2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid
SMILESCc1onc2c(=O)n(CC(=O)O)nc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C14H10ClN3O4/c1-7-11-12(8-2-4-9(15)5-3-8)16-18(6-10(19)20)14(21)13(11)17-22-7/h2-5H,6H2,1H3,(H,19,20)
InChIKeyOBXKIMUQFXBWLI-UHFFFAOYSA-N
MW319.70 g/mol
LogP2.10
Rot. Bonds3

About 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid

2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid (PubChem CID 10245414) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid
PubChem CID10245414
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid
SMILESCc1onc2c(=O)n(CC(=O)O)nc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C14H10ClN3O4/c1-7-11-12(8-2-4-9(15)5-3-8)16-18(6-10(19)20)14(21)13(11)17-22-7/h2-5H,6H2,1H3,(H,19,20)
InChIKeyOBXKIMUQFXBWLI-UHFFFAOYSA-N
XLogP2.10
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid (CID 10245414) is 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid is Cc1onc2c(=O)n(CC(=O)O)nc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid?
The InChIKey is OBXKIMUQFXBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c1-7-11-12(8-2-4-9(15)5-3-8)16-18(6-10(19)20)14(21)13(11)17-22-7/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid?
2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid has a molecular weight of 319.70 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetic acid is sourced from PubChem (CID 10245414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).