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

C12H15ClN2O3 — CID 170027288

IUPACmethyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate
SMILESCOC(=O)[C@H](CC1CC1)n1nc(Cl)c(C)cc1=O
InChIInChI=1S/C12H15ClN2O3/c1-7-5-10(16)15(14-11(7)13)9(12(17)18-2)6-8-3-4-8/h5,8-9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeyQVYJKEYYHMKQCU-VIFPVBQESA-N
MW270.72 g/mol
LogP1.72
Rot. Bonds4

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

methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate (PubChem CID 170027288) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate
PubChem CID170027288
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate
SMILESCOC(=O)[C@H](CC1CC1)n1nc(Cl)c(C)cc1=O
InChIInChI=1S/C12H15ClN2O3/c1-7-5-10(16)15(14-11(7)13)9(12(17)18-2)6-8-3-4-8/h5,8-9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeyQVYJKEYYHMKQCU-VIFPVBQESA-N
XLogP1.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.72
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-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate?
The IUPAC name of methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate (CID 170027288) is methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate.
What is the SMILES notation for methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate?
The canonical SMILES for methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate is COC(=O)[C@H](CC1CC1)n1nc(Cl)c(C)cc1=O.
What is the InChIKey of methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate?
The InChIKey is QVYJKEYYHMKQCU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7-5-10(16)15(14-11(7)13)9(12(17)18-2)6-8-3-4-8/h5,8-9H,3-4,6H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate?
methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate has a molecular weight of 270.72 g/mol, XLogP of 1.72, 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-4-methyl-6-oxopyridazin-1-yl)-3-cyclopropylpropanoate is sourced from PubChem (CID 170027288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).