methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate

C12H9BrN2O3 — CID 63952034

IUPACmethyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2Br)ccc1=O
InChIInChI=1S/C12H9BrN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-5-3-2-4-8(9)13/h2-7H,1H3
InChIKeyBVCIFFIAKYERGY-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.78
Rot. Bonds2

About methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63952034) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63952034
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Namemethyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2Br)ccc1=O
InChIInChI=1S/C12H9BrN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-5-3-2-4-8(9)13/h2-7H,1H3
InChIKeyBVCIFFIAKYERGY-UHFFFAOYSA-N
XLogP1.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 103416932
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953640
methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107627497
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
1-(2-ethylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951805
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
CID 102855148
methyl 5-amino-1-(2-bromophenyl)-2-ethylimidazole-4-carboxylate
CID 103544311
methyl 5-amino-1-(2-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808592

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate (CID 63952034) is methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccccc2Br)ccc1=O.
What is the InChIKey of methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is BVCIFFIAKYERGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-5-3-2-4-8(9)13/h2-7H,1H3.
What are the key properties of methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 309.12 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63952034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).