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

C20H17N3O8 — CID 3797395

IUPACethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2cccc([N+](=O)[O-])c2)nc2ccc(OC)cc2[n+]1[O-]
InChIInChI=1S/C20H17N3O8/c1-3-30-20(25)18-16(21-15-8-7-14(29-2)10-17(15)22(18)26)11-31-19(24)12-5-4-6-13(9-12)23(27)28/h4-10H,3,11H2,1-2H3
InChIKeyAPEAQHSZXBGQDS-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.32
Rot. Bonds7

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

ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 3797395) has the molecular formula C20H17N3O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID3797395
Molecular FormulaC20H17N3O8
Molecular Weight427.37 g/mol
Exact Mass427.10
IUPAC Nameethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2cccc([N+](=O)[O-])c2)nc2ccc(OC)cc2[n+]1[O-]
InChIInChI=1S/C20H17N3O8/c1-3-30-20(25)18-16(21-15-8-7-14(29-2)10-17(15)22(18)26)11-31-19(24)12-5-4-6-13(9-12)23(27)28/h4-10H,3,11H2,1-2H3
InChIKeyAPEAQHSZXBGQDS-UHFFFAOYSA-N
XLogP2.32
TPSA144.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.32
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

methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 2016345
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
ethyl 4-ethyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 23775517
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 3797395) is ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(COC(=O)c2cccc([N+](=O)[O-])c2)nc2ccc(OC)cc2[n+]1[O-].
What is the InChIKey of ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is APEAQHSZXBGQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O8/c1-3-30-20(25)18-16(21-15-8-7-14(29-2)10-17(15)22(18)26)11-31-19(24)12-5-4-6-13(9-12)23(27)28/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 427.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3797395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).