7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

C15H7ClFN3O2 — CID 25111460

IUPAC7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)[n+](=O)c2ccc(Cl)cc2n1[O-]
InChIInChI=1S/C15H7ClFN3O2/c16-10-3-6-12-13(7-10)19(21)14(8-18)15(20(12)22)9-1-4-11(17)5-2-9/h1-7H
InChIKeyXNJOBZUUKZLYBN-UHFFFAOYSA-N
MW315.69 g/mol
LogP3.23
Rot. Bonds1

About 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (PubChem CID 25111460) has the molecular formula C15H7ClFN3O2 and a molecular weight of 315.69 g/mol. Its IUPAC name is 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
PubChem CID25111460
Molecular FormulaC15H7ClFN3O2
Molecular Weight315.69 g/mol
Exact Mass315.02
IUPAC Name7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)[n+](=O)c2ccc(Cl)cc2n1[O-]
InChIInChI=1S/C15H7ClFN3O2/c16-10-3-6-12-13(7-10)19(21)14(8-18)15(20(12)22)9-1-4-11(17)5-2-9/h1-7H
InChIKeyXNJOBZUUKZLYBN-UHFFFAOYSA-N
XLogP3.23
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 53.23
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 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (CID 25111460) is 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is N#Cc1c(-c2ccc(F)cc2)[n+](=O)c2ccc(Cl)cc2n1[O-].
What is the InChIKey of 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The InChIKey is XNJOBZUUKZLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClFN3O2/c16-10-3-6-12-13(7-10)19(21)14(8-18)15(20(12)22)9-1-4-11(17)5-2-9/h1-7H.
What are the key properties of 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile has a molecular weight of 315.69 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).