methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate

C17H13ClN2O5 — CID 54683399

IUPACmethyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cccc(Cl)c2)c(=O)c2c(O)c(=O)ccn12
InChIInChI=1S/C17H13ClN2O5/c1-25-17(24)12-9-19(8-10-3-2-4-11(18)7-10)16(23)14-15(22)13(21)5-6-20(12)14/h2-7,9,22H,8H2,1H3
InChIKeyFRXSFOGRAAIWCT-UHFFFAOYSA-N
MW360.75 g/mol
LogP1.66
Rot. Bonds3

About methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate

methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate (PubChem CID 54683399) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate
PubChem CID54683399
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Namemethyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cccc(Cl)c2)c(=O)c2c(O)c(=O)ccn12
InChIInChI=1S/C17H13ClN2O5/c1-25-17(24)12-9-19(8-10-3-2-4-11(18)7-10)16(23)14-15(22)13(21)5-6-20(12)14/h2-7,9,22H,8H2,1H3
InChIKeyFRXSFOGRAAIWCT-UHFFFAOYSA-N
XLogP1.66
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate?
The IUPAC name of methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate (CID 54683399) is methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate?
The canonical SMILES for methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate is COC(=O)c1cn(Cc2cccc(Cl)c2)c(=O)c2c(O)c(=O)ccn12.
What is the InChIKey of methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate?
The InChIKey is FRXSFOGRAAIWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c1-25-17(24)12-9-19(8-10-3-2-4-11(18)7-10)16(23)14-15(22)13(21)5-6-20(12)14/h2-7,9,22H,8H2,1H3.
What are the key properties of methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate?
methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate has a molecular weight of 360.75 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate is sourced from PubChem (CID 54683399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).