ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate

C15H16N2O3 — CID 63952405

IUPACethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(C)cc(C)c2)ccc1=O
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)14-13(18)5-6-17(16-14)12-8-10(2)7-11(3)9-12/h5-9H,4H2,1-3H3
InChIKeyBJOCASSUIGWKCW-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.03
Rot. Bonds3

About ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate

ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63952405) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63952405
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(C)cc(C)c2)ccc1=O
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)14-13(18)5-6-17(16-14)12-8-10(2)7-11(3)9-12/h5-9H,4H2,1-3H3
InChIKeyBJOCASSUIGWKCW-UHFFFAOYSA-N
XLogP2.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate (CID 63952405) is ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cc(C)cc(C)c2)ccc1=O.
What is the InChIKey of ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is BJOCASSUIGWKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-20-15(19)14-13(18)5-6-17(16-14)12-8-10(2)7-11(3)9-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate?
ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63952405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).