methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate

C14H12Cl2N2O5 — CID 10066992

IUPACmethyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H12Cl2N2O5/c1-18-11(20)6-3-8(15)9(16)4-7(6)14(12(18)21,5-10(17)19)13(22)23-2/h3-4H,5H2,1-2H3,(H2,17,19)
InChIKeyYXEWFGHAVSUXES-UHFFFAOYSA-N
MW359.17 g/mol
LogP0.89
Rot. Bonds3

About methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate

methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10066992) has the molecular formula C14H12Cl2N2O5 and a molecular weight of 359.17 g/mol. Its IUPAC name is methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10066992
Molecular FormulaC14H12Cl2N2O5
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Namemethyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H12Cl2N2O5/c1-18-11(20)6-3-8(15)9(16)4-7(6)14(12(18)21,5-10(17)19)13(22)23-2/h3-4H,5H2,1-2H3,(H2,17,19)
InChIKeyYXEWFGHAVSUXES-UHFFFAOYSA-N
XLogP0.89
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 50.89
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'}

Analyze methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate (CID 10066992) is methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is YXEWFGHAVSUXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O5/c1-18-11(20)6-3-8(15)9(16)4-7(6)14(12(18)21,5-10(17)19)13(22)23-2/h3-4H,5H2,1-2H3,(H2,17,19).
What are the key properties of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate?
methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 359.17 g/mol, XLogP of 0.89, 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)-6,7-dichloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10066992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).