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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
(2S)-2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119362071
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114695976
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
CID 106453864
3-methoxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 81077374
1-butyl-N-(2-methylpropoxy)-6-oxopyridazine-3-carboxamide
CID 115409703
N-[(2R)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 79027672
N-(1-hydroxy-4-methylpentan-2-yl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 61247357
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 106438934
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804

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).