ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate

C17H13N3O6 — CID 10784374

IUPACethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C17H13N3O6/c1-2-26-17(21)16-15(11-7-9-12(10-8-11)20(24)25)18(22)13-5-3-4-6-14(13)19(16)23/h3-10H,2H2,1H3
InChIKeyPSPFLRBRFKLHEW-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.65
Rot. Bonds4

About ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate

ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate (PubChem CID 10784374) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
PubChem CID10784374
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Nameethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C17H13N3O6/c1-2-26-17(21)16-15(11-7-9-12(10-8-11)20(24)25)18(22)13-5-3-4-6-14(13)19(16)23/h3-10H,2H2,1H3
InChIKeyPSPFLRBRFKLHEW-UHFFFAOYSA-N
XLogP2.65
TPSA120.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 11515736
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid
CID 54728573
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate
CID 54688517
ethyl 5-methyl-1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4195476
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 8-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 76849694
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
CID 71507880
ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
CID 166612172

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate (CID 10784374) is ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
The InChIKey is PSPFLRBRFKLHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-2-26-17(21)16-15(11-7-9-12(10-8-11)20(24)25)18(22)13-5-3-4-6-14(13)19(16)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate has a molecular weight of 355.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate is sourced from PubChem (CID 10784374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).