methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate

C9H12N2O3 — CID 90795930

IUPACmethyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C(C)C)n1
InChIInChI=1S/C9H12N2O3/c1-6(2)11-8(12)5-4-7(10-11)9(13)14-3/h4-6H,1-3H3
InChIKeyWUWXDPCMWVSPTR-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.61
Rot. Bonds2

About methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate

methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate (PubChem CID 90795930) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate
PubChem CID90795930
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C(C)C)n1
InChIInChI=1S/C9H12N2O3/c1-6(2)11-8(12)5-4-7(10-11)9(13)14-3/h4-6H,1-3H3
InChIKeyWUWXDPCMWVSPTR-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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate (CID 90795930) is methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate is COC(=O)c1ccc(=O)n(C(C)C)n1.
What is the InChIKey of methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
The InChIKey is WUWXDPCMWVSPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)11-8(12)5-4-7(10-11)9(13)14-3/h4-6H,1-3H3.
What are the key properties of methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
methyl 6-oxo-1-propan-2-ylpyridazine-3-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 6-oxo-1-propan-2-ylpyridazine-3-carboxylate is sourced from PubChem (CID 90795930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).