1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C10H14N2O3 — CID 43563853

IUPAC1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCC(C)=CCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C10H14N2O3/c1-7(2)5-6-12-9(13)4-3-8(11-12)10(14)15/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyZMZWAEQLOBKPEX-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.02
Rot. Bonds3

About 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 43563853) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID43563853
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCC(C)=CCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C10H14N2O3/c1-7(2)5-6-12-9(13)4-3-8(11-12)10(14)15/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyZMZWAEQLOBKPEX-UHFFFAOYSA-N
XLogP1.02
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 43563853) is 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is CC(C)=CCN1N=C(C(=O)O)CCC1=O.
What is the InChIKey of 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is ZMZWAEQLOBKPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(2)5-6-12-9(13)4-3-8(11-12)10(14)15/h5H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 43563853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).