methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

C18H13FN2O5 — CID 3677049

IUPACmethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccccc2F)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C18H13FN2O5/c1-25-18(23)16-14(20-13-8-4-5-9-15(13)21(16)24)10-26-17(22)11-6-2-3-7-12(11)19/h2-9H,10H2,1H3
InChIKeyVIGHUUUXMDPVLK-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 3677049) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID3677049
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Namemethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccccc2F)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C18H13FN2O5/c1-25-18(23)16-14(20-13-8-4-5-9-15(13)21(16)24)10-26-17(22)11-6-2-3-7-12(11)19/h2-9H,10H2,1H3
InChIKeyVIGHUUUXMDPVLK-UHFFFAOYSA-N
XLogP2.15
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 3677049) is methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is COC(=O)c1c(COC(=O)c2ccccc2F)nc2ccccc2[n+]1[O-].
What is the InChIKey of methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is VIGHUUUXMDPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5/c1-25-18(23)16-14(20-13-8-4-5-9-15(13)21(16)24)10-26-17(22)11-6-2-3-7-12(11)19/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 356.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3677049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).