1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C9H14N2O3 — CID 16778875

IUPAC1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCCCCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C9H14N2O3/c1-2-3-6-11-8(12)5-4-7(10-11)9(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyMASDRIGTRLLFGO-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds4

About 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 16778875) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID16778875
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCCCCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C9H14N2O3/c1-2-3-6-11-8(12)5-4-7(10-11)9(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyMASDRIGTRLLFGO-UHFFFAOYSA-N
XLogP0.85
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 16778875) is 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is CCCCN1N=C(C(=O)O)CCC1=O.
What is the InChIKey of 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is MASDRIGTRLLFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-3-6-11-8(12)5-4-7(10-11)9(13)14/h2-6H2,1H3,(H,13,14).
What are the key properties of 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 16778875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).