2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium

C13H8ClFN2O3 — CID 71653396

IUPAC2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium
SMILES[O-][n+]1c(Cl)c(OCc2ccco2)nc2ccc(F)cc21
InChIInChI=1S/C13H8ClFN2O3/c14-12-13(20-7-9-2-1-5-19-9)16-10-4-3-8(15)6-11(10)17(12)18/h1-6H,7H2
InChIKeyBDVCZQDGQDGVLV-UHFFFAOYSA-N
MW294.67 g/mol
LogP2.83
Rot. Bonds3

About 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium

2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium (PubChem CID 71653396) has the molecular formula C13H8ClFN2O3 and a molecular weight of 294.67 g/mol. Its IUPAC name is 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium.

Molecular Properties

Compound Name2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium
PubChem CID71653396
Molecular FormulaC13H8ClFN2O3
Molecular Weight294.67 g/mol
Exact Mass294.02
IUPAC Name2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium
SMILES[O-][n+]1c(Cl)c(OCc2ccco2)nc2ccc(F)cc21
InChIInChI=1S/C13H8ClFN2O3/c14-12-13(20-7-9-2-1-5-19-9)16-10-4-3-8(15)6-11(10)17(12)18/h1-6H,7H2
InChIKeyBDVCZQDGQDGVLV-UHFFFAOYSA-N
XLogP2.83
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
CID 665071
Ethyl 3-{[(furan-2-ylcarbonyl)oxy]methyl}quinoxaline-2-carboxylate 1-oxide
CID 665189
2-Furylmethyl 6,7-difluoro-3-methyl-2-quinoxalinecarboxylate
CID 1208013
Methyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 1950446
(3-Methylquinoxalin-2-yl)methyl furan-2-carboxylate
CID 18079227
3-(Furan-2-ylmethoxy)quinoxalin-2-amine
CID 102987663

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium?
The IUPAC name of 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium (CID 71653396) is 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium.
What is the SMILES notation for 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium?
The canonical SMILES for 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium is [O-][n+]1c(Cl)c(OCc2ccco2)nc2ccc(F)cc21.
What is the InChIKey of 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium?
The InChIKey is BDVCZQDGQDGVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O3/c14-12-13(20-7-9-2-1-5-19-9)16-10-4-3-8(15)6-11(10)17(12)18/h1-6H,7H2.
What are the key properties of 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium?
2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium has a molecular weight of 294.67 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium is sourced from PubChem (CID 71653396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).