methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate

C14H13BrN2O3 — CID 107627497

IUPACmethyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2C)cc(C)c1=O
InChIInChI=1S/C14H13BrN2O3/c1-8-7-17(11-6-4-5-10(15)9(11)2)16-12(13(8)18)14(19)20-3/h4-7H,1-3H3
InChIKeyPDSSWRHIJKYHDW-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.40
Rot. Bonds2

About methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate

methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 107627497) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
PubChem CID107627497
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Namemethyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2C)cc(C)c1=O
InChIInChI=1S/C14H13BrN2O3/c1-8-7-17(11-6-4-5-10(15)9(11)2)16-12(13(8)18)14(19)20-3/h4-7H,1-3H3
InChIKeyPDSSWRHIJKYHDW-UHFFFAOYSA-N
XLogP2.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate (CID 107627497) is methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc(Br)c2C)cc(C)c1=O.
What is the InChIKey of methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is PDSSWRHIJKYHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8-7-17(11-6-4-5-10(15)9(11)2)16-12(13(8)18)14(19)20-3/h4-7H,1-3H3.
What are the key properties of methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 107627497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).