3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid

C9H12N2O4 — CID 106548401

IUPAC3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCc1cnn(CC(O)CC(=O)O)c(=O)c1
InChIInChI=1S/C9H12N2O4/c1-6-2-8(13)11(10-4-6)5-7(12)3-9(14)15/h2,4,7,12H,3,5H2,1H3,(H,14,15)
InChIKeyIUWSYYATQULTHF-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.61
Rot. Bonds4

About 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid

3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid (PubChem CID 106548401) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
PubChem CID106548401
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCc1cnn(CC(O)CC(=O)O)c(=O)c1
InChIInChI=1S/C9H12N2O4/c1-6-2-8(13)11(10-4-6)5-7(12)3-9(14)15/h2,4,7,12H,3,5H2,1H3,(H,14,15)
InChIKeyIUWSYYATQULTHF-UHFFFAOYSA-N
XLogP-0.61
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Hydroxy-4-(6-oxopyridazin-1-yl)butanoic acid
CID 82778272
Ethyl 3-hydroxy-4-(6-oxopyridazin-1-yl)butanoate
CID 82778551
4-(4-Methyl-6-oxopyridazin-1-yl)butanoic acid
CID 106548419
Ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548462
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-hydroxybutanoic acid
CID 113579340
Ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-hydroxybutanoate
CID 114393862
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-3-hydroxybutanoic acid
CID 114393863
3-Hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid
CID 114393964
Ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-hydroxybutanoate
CID 114394003
Ethyl 4-[4-(diethylamino)-6-oxopyridazin-1-yl]-3-hydroxybutanoate
CID 114394045
4-[4-(Diethylamino)-6-oxopyridazin-1-yl]-3-hydroxybutanoic acid
CID 114394046
Ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate
CID 114394104

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid (CID 106548401) is 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid is Cc1cnn(CC(O)CC(=O)O)c(=O)c1.
What is the InChIKey of 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is IUWSYYATQULTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-2-8(13)11(10-4-6)5-7(12)3-9(14)15/h2,4,7,12H,3,5H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 106548401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).