(4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone

C21H10Cl4N2O3 — CID 102281662

IUPAC(4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1[O-]
InChIInChI=1S/C21H10Cl4N2O3/c22-13-5-1-11(2-6-13)19-20(21(28)12-3-7-14(23)8-4-12)27(30)18-10-16(25)15(24)9-17(18)26(19)29/h1-10H
InChIKeyJPFBDRYUAHMXJJ-UHFFFAOYSA-N
MW480.13 g/mol
LogP6.41
Rot. Bonds3

About (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone

(4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone (PubChem CID 102281662) has the molecular formula C21H10Cl4N2O3 and a molecular weight of 480.13 g/mol. Its IUPAC name is (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone
PubChem CID102281662
Molecular FormulaC21H10Cl4N2O3
Molecular Weight480.13 g/mol
Exact Mass477.94
IUPAC Name(4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1[O-]
InChIInChI=1S/C21H10Cl4N2O3/c22-13-5-1-11(2-6-13)19-20(21(28)12-3-7-14(23)8-4-12)27(30)18-10-16(25)15(24)9-17(18)26(19)29/h1-10H
InChIKeyJPFBDRYUAHMXJJ-UHFFFAOYSA-N
XLogP6.41
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.13
LogP ≤ 56.41
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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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone (CID 102281662) is (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone is O=C(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1[O-].
What is the InChIKey of (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone?
The InChIKey is JPFBDRYUAHMXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl4N2O3/c22-13-5-1-11(2-6-13)19-20(21(28)12-3-7-14(23)8-4-12)27(30)18-10-16(25)15(24)9-17(18)26(19)29/h1-10H.
What are the key properties of (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone?
(4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone has a molecular weight of 480.13 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[6,7-dichloro-3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanone is sourced from PubChem (CID 102281662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).