1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid

C11H16N2O4 — CID 106453912

IUPAC1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)COCCn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-8(2)7-17-6-5-13-10(14)4-3-9(12-13)11(15)16/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyHOTXWSQPRPUMLQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.61
Rot. Bonds6

About 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid

1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 106453912) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID106453912
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)COCCn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-8(2)7-17-6-5-13-10(14)4-3-9(12-13)11(15)16/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyHOTXWSQPRPUMLQ-UHFFFAOYSA-N
XLogP0.61
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid (CID 106453912) is 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid is CC(C)COCCn1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is HOTXWSQPRPUMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8(2)7-17-6-5-13-10(14)4-3-9(12-13)11(15)16/h3-4,8H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid?
1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 106453912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).