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

C11H18N2O3 — CID 43563758

IUPAC1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCCCCCCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C11H18N2O3/c1-2-3-4-5-8-13-10(14)7-6-9(12-13)11(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyXPXRYQVLFLGNMB-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.63
Rot. Bonds6

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

1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 43563758) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID43563758
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCCCCCCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C11H18N2O3/c1-2-3-4-5-8-13-10(14)7-6-9(12-13)11(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyXPXRYQVLFLGNMB-UHFFFAOYSA-N
XLogP1.63
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 43563758) is 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is CCCCCCN1N=C(C(=O)O)CCC1=O.
What is the InChIKey of 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is XPXRYQVLFLGNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-3-4-5-8-13-10(14)7-6-9(12-13)11(15)16/h2-8H2,1H3,(H,15,16).
What are the key properties of 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 43563758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).