methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate

C12H7BrClFN2O3 — CID 171781971

IUPACmethyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(F)cccc2Br)c(=O)cc1Cl
InChIInChI=1S/C12H7BrClFN2O3/c1-20-12(19)10-7(14)5-9(18)17(16-10)11-6(13)3-2-4-8(11)15/h2-5H,1H3
InChIKeyQXBUKOKRGQGDFV-UHFFFAOYSA-N
MW361.55 g/mol
LogP2.57
Rot. Bonds2

About methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate

methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate (PubChem CID 171781971) has the molecular formula C12H7BrClFN2O3 and a molecular weight of 361.55 g/mol. Its IUPAC name is methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate
PubChem CID171781971
Molecular FormulaC12H7BrClFN2O3
Molecular Weight361.55 g/mol
Exact Mass359.93
IUPAC Namemethyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(F)cccc2Br)c(=O)cc1Cl
InChIInChI=1S/C12H7BrClFN2O3/c1-20-12(19)10-7(14)5-9(18)17(16-10)11-6(13)3-2-4-8(11)15/h2-5H,1H3
InChIKeyQXBUKOKRGQGDFV-UHFFFAOYSA-N
XLogP2.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate (CID 171781971) is methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2c(F)cccc2Br)c(=O)cc1Cl.
What is the InChIKey of methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate?
The InChIKey is QXBUKOKRGQGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFN2O3/c1-20-12(19)10-7(14)5-9(18)17(16-10)11-6(13)3-2-4-8(11)15/h2-5H,1H3.
What are the key properties of methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate?
methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate has a molecular weight of 361.55 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-6-fluorophenyl)-4-chloro-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 171781971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).