methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate

C11H14Cl2N2O3 — CID 168984614

IUPACmethyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)c(Cl)cc1=O
InChIInChI=1S/C11H14Cl2N2O3/c1-6(2)4-8(11(17)18-3)15-9(16)5-7(12)10(13)14-15/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyZVNRZLOBWCNODM-QMMMGPOBSA-N
MW293.15 g/mol
LogP2.31
Rot. Bonds4

About methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate

methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate (PubChem CID 168984614) has the molecular formula C11H14Cl2N2O3 and a molecular weight of 293.15 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate
PubChem CID168984614
Molecular FormulaC11H14Cl2N2O3
Molecular Weight293.15 g/mol
Exact Mass292.04
IUPAC Namemethyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)c(Cl)cc1=O
InChIInChI=1S/C11H14Cl2N2O3/c1-6(2)4-8(11(17)18-3)15-9(16)5-7(12)10(13)14-15/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyZVNRZLOBWCNODM-QMMMGPOBSA-N
XLogP2.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate (CID 168984614) is methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(Cl)c(Cl)cc1=O.
What is the InChIKey of methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
The InChIKey is ZVNRZLOBWCNODM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14Cl2N2O3/c1-6(2)4-8(11(17)18-3)15-9(16)5-7(12)10(13)14-15/h5-6,8H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate has a molecular weight of 293.15 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate is sourced from PubChem (CID 168984614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).