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

C14H13N3O7 — CID 10427048

IUPACmethyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H13N3O7/c1-16-11(19)8-4-3-7(17(22)23)5-9(8)14(12(16)20,6-10(15)18)13(21)24-2/h3-5H,6H2,1-2H3,(H2,15,18)
InChIKeyIAHCIMOCQQZKJL-UHFFFAOYSA-N
MW335.27 g/mol
LogP-0.51
Rot. Bonds4

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

methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10427048) has the molecular formula C14H13N3O7 and a molecular weight of 335.27 g/mol. Its IUPAC name is methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10427048
Molecular FormulaC14H13N3O7
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Namemethyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H13N3O7/c1-16-11(19)8-4-3-7(17(22)23)5-9(8)14(12(16)20,6-10(15)18)13(21)24-2/h3-5H,6H2,1-2H3,(H2,15,18)
InChIKeyIAHCIMOCQQZKJL-UHFFFAOYSA-N
XLogP-0.51
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate (CID 10427048) is methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is IAHCIMOCQQZKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7/c1-16-11(19)8-4-3-7(17(22)23)5-9(8)14(12(16)20,6-10(15)18)13(21)24-2/h3-5H,6H2,1-2H3,(H2,15,18).
What are the key properties of methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 335.27 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10427048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).