methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate

C16H15N3O9 — CID 10318398

IUPACmethyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)NC(=O)CC1(C(=O)OC)C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O9/c1-18-12(21)9-5-4-8(19(25)26)6-10(9)16(13(18)22,14(23)27-2)7-11(20)17-15(24)28-3/h4-6H,7H2,1-3H3,(H,17,20,24)
InChIKeyCREJJXHHXWHSHS-UHFFFAOYSA-N
MW393.31 g/mol
LogP-0.11
Rot. Bonds4

About methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate

methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10318398) has the molecular formula C16H15N3O9 and a molecular weight of 393.31 g/mol. Its IUPAC name is methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10318398
Molecular FormulaC16H15N3O9
Molecular Weight393.31 g/mol
Exact Mass393.08
IUPAC Namemethyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)NC(=O)CC1(C(=O)OC)C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O9/c1-18-12(21)9-5-4-8(19(25)26)6-10(9)16(13(18)22,14(23)27-2)7-11(20)17-15(24)28-3/h4-6H,7H2,1-3H3,(H,17,20,24)
InChIKeyCREJJXHHXWHSHS-UHFFFAOYSA-N
XLogP-0.11
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate (CID 10318398) is methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)NC(=O)CC1(C(=O)OC)C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is CREJJXHHXWHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O9/c1-18-12(21)9-5-4-8(19(25)26)6-10(9)16(13(18)22,14(23)27-2)7-11(20)17-15(24)28-3/h4-6H,7H2,1-3H3,(H,17,20,24).
What are the key properties of methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate?
methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 393.31 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10318398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).