2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid

C9H10N2O5 — CID 77106169

IUPAC2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid
SMILESCc1ccc(=O)n(C(CC(=O)O)C(=O)O)n1
InChIInChI=1S/C9H10N2O5/c1-5-2-3-7(12)11(10-5)6(9(15)16)4-8(13)14/h2-3,6H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyXIDZBMKJWFRNSY-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.35
Rot. Bonds4

About 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid

2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid (PubChem CID 77106169) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid
PubChem CID77106169
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid
SMILESCc1ccc(=O)n(C(CC(=O)O)C(=O)O)n1
InChIInChI=1S/C9H10N2O5/c1-5-2-3-7(12)11(10-5)6(9(15)16)4-8(13)14/h2-3,6H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyXIDZBMKJWFRNSY-UHFFFAOYSA-N
XLogP-0.35
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid?
The IUPAC name of 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid (CID 77106169) is 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid.
What is the SMILES notation for 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid?
The canonical SMILES for 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid is Cc1ccc(=O)n(C(CC(=O)O)C(=O)O)n1.
What is the InChIKey of 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid?
The InChIKey is XIDZBMKJWFRNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-5-2-3-7(12)11(10-5)6(9(15)16)4-8(13)14/h2-3,6H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid?
2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid has a molecular weight of 226.19 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-6-oxopyridazin-1-yl)butanedioic acid is sourced from PubChem (CID 77106169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).