ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate

C14H13BrN2O3 — CID 81286998

IUPACethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2C)ccc1=O
InChIInChI=1S/C14H13BrN2O3/c1-3-20-14(19)13-12(18)6-7-17(16-13)11-5-4-10(15)8-9(11)2/h4-8H,3H2,1-2H3
InChIKeyKABQKOISXDZBOJ-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.48
Rot. Bonds3

About ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate

ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 81286998) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate
PubChem CID81286998
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Nameethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2C)ccc1=O
InChIInChI=1S/C14H13BrN2O3/c1-3-20-14(19)13-12(18)6-7-17(16-13)11-5-4-10(15)8-9(11)2/h4-8H,3H2,1-2H3
InChIKeyKABQKOISXDZBOJ-UHFFFAOYSA-N
XLogP2.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-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 ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate (CID 81286998) is ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2C)ccc1=O.
What is the InChIKey of ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is KABQKOISXDZBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-3-20-14(19)13-12(18)6-7-17(16-13)11-5-4-10(15)8-9(11)2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 81286998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).