(6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone

C21H12F2N2O3 — CID 42624958

IUPAC(6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)[n+](=O)c2cc(F)c(F)cc2n1[O-]
InChIInChI=1S/C21H12F2N2O3/c22-15-11-17-18(12-16(15)23)25(28)20(21(26)14-9-5-2-6-10-14)19(24(17)27)13-7-3-1-4-8-13/h1-12H
InChIKeyUCAVBBRQNNZHHV-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.08
Rot. Bonds3

About (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone

(6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone (PubChem CID 42624958) has the molecular formula C21H12F2N2O3 and a molecular weight of 378.33 g/mol. Its IUPAC name is (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
PubChem CID42624958
Molecular FormulaC21H12F2N2O3
Molecular Weight378.33 g/mol
Exact Mass378.08
IUPAC Name(6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)[n+](=O)c2cc(F)c(F)cc2n1[O-]
InChIInChI=1S/C21H12F2N2O3/c22-15-11-17-18(12-16(15)23)25(28)20(21(26)14-9-5-2-6-10-14)19(24(17)27)13-7-3-1-4-8-13/h1-12H
InChIKeyUCAVBBRQNNZHHV-UHFFFAOYSA-N
XLogP4.08
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.08
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

(4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone
CID 102281662
(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
CID 126419138
[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone
CID 53248308
N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide
CID 46944332
3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid
CID 54728573
7-fluoro-4-oxido-1-oxo-3-phenyl-6-pyrrolidin-1-ylquinoxalin-1-ium-2-carbonitrile
CID 5311567
ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 11515736
(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-phenylmethanone
CID 13098158
diphenylmethanone;gold
CID 174931146
2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile
CID 19895716
ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 10784374
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
The IUPAC name of (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone (CID 42624958) is (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone.
What is the SMILES notation for (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
The canonical SMILES for (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone is O=C(c1ccccc1)c1c(-c2ccccc2)[n+](=O)c2cc(F)c(F)cc2n1[O-].
What is the InChIKey of (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
The InChIKey is UCAVBBRQNNZHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2O3/c22-15-11-17-18(12-16(15)23)25(28)20(21(26)14-9-5-2-6-10-14)19(24(17)27)13-7-3-1-4-8-13/h1-12H.
What are the key properties of (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
(6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone has a molecular weight of 378.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone is sourced from PubChem (CID 42624958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).