methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

C17H12F2N2O4 — CID 3012523

IUPACmethyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)n([O-])c2cc(F)c(F)cc2[n+]1=O
InChIInChI=1S/C17H12F2N2O4/c1-25-17(22)16-15(7-10-5-3-2-4-6-10)20(23)13-8-11(18)12(19)9-14(13)21(16)24/h2-6,8-9H,7H2,1H3
InChIKeyULDLBTIOJPOLTE-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.56
Rot. Bonds3

About methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (PubChem CID 3012523) has the molecular formula C17H12F2N2O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
PubChem CID3012523
Molecular FormulaC17H12F2N2O4
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Namemethyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)n([O-])c2cc(F)c(F)cc2[n+]1=O
InChIInChI=1S/C17H12F2N2O4/c1-25-17(22)16-15(7-10-5-3-2-4-6-10)20(23)13-8-11(18)12(19)9-14(13)21(16)24/h2-6,8-9H,7H2,1H3
InChIKeyULDLBTIOJPOLTE-UHFFFAOYSA-N
XLogP2.56
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (CID 3012523) is methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is COC(=O)c1c(Cc2ccccc2)n([O-])c2cc(F)c(F)cc2[n+]1=O.
What is the InChIKey of methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The InChIKey is ULDLBTIOJPOLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4/c1-25-17(22)16-15(7-10-5-3-2-4-6-10)20(23)13-8-11(18)12(19)9-14(13)21(16)24/h2-6,8-9H,7H2,1H3.
What are the key properties of methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3012523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).