methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

C19H15N3O8 — CID 2016345

IUPACmethyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc2[n+]1[O-]
InChIInChI=1S/C19H15N3O8/c1-28-13-7-8-14-16(9-13)21(25)17(19(24)29-2)15(20-14)10-30-18(23)11-3-5-12(6-4-11)22(26)27/h3-9H,10H2,1-2H3
InChIKeyWIIRXWYTHHVAJG-UHFFFAOYSA-N
MW413.34 g/mol
LogP1.93
Rot. Bonds6

About methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 2016345) has the molecular formula C19H15N3O8 and a molecular weight of 413.34 g/mol. Its IUPAC name is methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID2016345
Molecular FormulaC19H15N3O8
Molecular Weight413.34 g/mol
Exact Mass413.09
IUPAC Namemethyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc2[n+]1[O-]
InChIInChI=1S/C19H15N3O8/c1-28-13-7-8-14-16(9-13)21(25)17(19(24)29-2)15(20-14)10-30-18(23)11-3-5-12(6-4-11)22(26)27/h3-9H,10H2,1-2H3
InChIKeyWIIRXWYTHHVAJG-UHFFFAOYSA-N
XLogP1.93
TPSA144.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3797395
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
CID 59449363

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 2016345) is methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is COC(=O)c1c(COC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc2[n+]1[O-].
What is the InChIKey of methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is WIIRXWYTHHVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O8/c1-28-13-7-8-14-16(9-13)21(25)17(19(24)29-2)15(20-14)10-30-18(23)11-3-5-12(6-4-11)22(26)27/h3-9H,10H2,1-2H3.
What are the key properties of methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 413.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 2016345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).