methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate

C14H13ClN2O5 — CID 10381637

IUPACmethyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2O5/c1-17-11(19)8-4-3-7(15)5-9(8)14(12(17)20,6-10(16)18)13(21)22-2/h3-5H,6H2,1-2H3,(H2,16,18)
InChIKeyMDZXGGDRCJOORQ-UHFFFAOYSA-N
MW324.72 g/mol
LogP0.24
Rot. Bonds3

About methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate

methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10381637) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10381637
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Namemethyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2O5/c1-17-11(19)8-4-3-7(15)5-9(8)14(12(17)20,6-10(16)18)13(21)22-2/h3-5H,6H2,1-2H3,(H2,16,18)
InChIKeyMDZXGGDRCJOORQ-UHFFFAOYSA-N
XLogP0.24
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate (CID 10381637) is methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is MDZXGGDRCJOORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-17-11(19)8-4-3-7(15)5-9(8)14(12(17)20,6-10(16)18)13(21)22-2/h3-5H,6H2,1-2H3,(H2,16,18).
What are the key properties of methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 324.72 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10381637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).