(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

C16H12N2O5 — CID 665071

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESCC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C16H12N2O5/c1-10(19)15-12(9-23-16(20)14-7-4-8-22-14)17-11-5-2-3-6-13(11)18(15)21/h2-8H,9H2,1H3
InChIKeyKEYNXOQQUVPVLM-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.02
Rot. Bonds4

About (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (PubChem CID 665071) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
PubChem CID665071
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESCC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C16H12N2O5/c1-10(19)15-12(9-23-16(20)14-7-4-8-22-14)17-11-5-2-3-6-13(11)18(15)21/h2-8H,9H2,1H3
InChIKeyKEYNXOQQUVPVLM-UHFFFAOYSA-N
XLogP2.02
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzoyl-3-(((furan-2-carbonyl)oxy)methyl)quinoxaline 1-oxide
CID 2013207
(3-Acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
CID 665276
Ethyl 3-{[(furan-2-ylcarbonyl)oxy]methyl}quinoxaline-2-carboxylate 1-oxide
CID 665189
(3-Acetyl-6-methoxy-4-oxidoquinoxalin-2-yl)methyl furan-2-carboxylate
CID 664947
2-Furylmethyl 6,7-difluoro-3-methyl-2-quinoxalinecarboxylate
CID 1208013
(7-Fluoro-4-oxy-3-trifluoromethyl-quinoxalin-2-yl)-furan-2-yl-methanone
CID 54612701
2-Chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium
CID 71653396
2-Furylmethyl 7-fluoro-3-methyl-6-(1-pyrrolidinyl)-2-quinoxalinecarboxylate
CID 23823845
6,7-Difluoro-2-(2-furoyl)-3-trifluoromethylquioxaline 1-oxide
CID 24205710
Furan-2-yl-(3-methylquinoxalin-2-yl)methanone
CID 23256738
[5-[(3-Methylquinoxalin-2-yl)oxymethyl]furan-2-yl] dihydrogen phosphite
CID 134294190
(3-Benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
CID 1828717

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (CID 665071) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is CC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-].
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The InChIKey is KEYNXOQQUVPVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-10(19)15-12(9-23-16(20)14-7-4-8-22-14)17-11-5-2-3-6-13(11)18(15)21/h2-8H,9H2,1H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is sourced from PubChem (CID 665071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).