1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid

C9H10N2O3 — CID 114695954

IUPAC1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid
SMILESC=CC(C)n1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H10N2O3/c1-3-6(2)11-8(12)5-4-7(10-11)9(13)14/h3-6H,1H2,2H3,(H,13,14)
InChIKeyGLHCMMPWLMIUDY-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.69
Rot. Bonds3

About 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid

1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid (PubChem CID 114695954) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid
PubChem CID114695954
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid
SMILESC=CC(C)n1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H10N2O3/c1-3-6(2)11-8(12)5-4-7(10-11)9(13)14/h3-6H,1H2,2H3,(H,13,14)
InChIKeyGLHCMMPWLMIUDY-UHFFFAOYSA-N
XLogP0.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutan-2-yl)-6-oxopyridazine-3-carboxylic acid
CID 127019977
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
CID 114696033
6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
1-bromo-6-oxopyridazine-3-carboxylic acid
CID 150434130
6-(4-acetylpiperazine-1-carbonyl)-2-propan-2-ylpyridazin-3-one
CID 42161847
1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid
CID 107007570
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695973
1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 28603373
6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 16771713
1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 106453912
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 106438934
1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 114696003

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid (CID 114695954) is 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid is C=CC(C)n1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is GLHCMMPWLMIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-3-6(2)11-8(12)5-4-7(10-11)9(13)14/h3-6H,1H2,2H3,(H,13,14).
What are the key properties of 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid?
1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114695954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).