methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate

C9H12N2O3 — CID 119054753

IUPACmethyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
SMILESCOC(=O)c1ccnn(C(C)C)c1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)11-8(12)7(4-5-10-11)9(13)14-3/h4-6H,1-3H3
InChIKeyFRZCWLSWVHEYCU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.61
Rot. Bonds2

About methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate

methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate (PubChem CID 119054753) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
PubChem CID119054753
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
SMILESCOC(=O)c1ccnn(C(C)C)c1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)11-8(12)7(4-5-10-11)9(13)14-3/h4-6H,1-3H3
InChIKeyFRZCWLSWVHEYCU-UHFFFAOYSA-N
XLogP0.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
The IUPAC name of methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate (CID 119054753) is methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
The canonical SMILES for methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate is COC(=O)c1ccnn(C(C)C)c1=O.
What is the InChIKey of methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
The InChIKey is FRZCWLSWVHEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)11-8(12)7(4-5-10-11)9(13)14-3/h4-6H,1-3H3.
What are the key properties of methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate is sourced from PubChem (CID 119054753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).