methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate

C12H17BrN2O3 — CID 168984577

IUPACmethyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Br)cc(C)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-7(2)5-9(12(17)18-4)15-11(16)8(3)6-10(13)14-15/h6-7,9H,5H2,1-4H3/t9-/m0/s1
InChIKeyIRDKUGOQDSKUJO-VIFPVBQESA-N
MW317.18 g/mol
LogP2.07
Rot. Bonds4

About methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate

methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate (PubChem CID 168984577) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate
PubChem CID168984577
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Namemethyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Br)cc(C)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-7(2)5-9(12(17)18-4)15-11(16)8(3)6-10(13)14-15/h6-7,9H,5H2,1-4H3/t9-/m0/s1
InChIKeyIRDKUGOQDSKUJO-VIFPVBQESA-N
XLogP2.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate (CID 168984577) is methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(Br)cc(C)c1=O.
What is the InChIKey of methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The InChIKey is IRDKUGOQDSKUJO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-7(2)5-9(12(17)18-4)15-11(16)8(3)6-10(13)14-15/h6-7,9H,5H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate has a molecular weight of 317.18 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-bromo-5-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate is sourced from PubChem (CID 168984577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).