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

C11H15ClN2O3 — CID 168984606

IUPACmethyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)ccc1=O
InChIInChI=1S/C11H15ClN2O3/c1-7(2)6-8(11(16)17-3)14-10(15)5-4-9(12)13-14/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyBBQQXGBEMIIOEB-QMMMGPOBSA-N
MW258.70 g/mol
LogP1.66
Rot. Bonds4

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

methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate (PubChem CID 168984606) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate
PubChem CID168984606
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Namemethyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)ccc1=O
InChIInChI=1S/C11H15ClN2O3/c1-7(2)6-8(11(16)17-3)14-10(15)5-4-9(12)13-14/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyBBQQXGBEMIIOEB-QMMMGPOBSA-N
XLogP1.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.66
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-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate (CID 168984606) is methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(Cl)ccc1=O.
What is the InChIKey of methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
The InChIKey is BBQQXGBEMIIOEB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-7(2)6-8(11(16)17-3)14-10(15)5-4-9(12)13-14/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate?
methyl (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate has a molecular weight of 258.70 g/mol, XLogP of 1.66, 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-chloro-6-oxopyridazin-1-yl)-4-methylpentanoate is sourced from PubChem (CID 168984606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).