7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile

C16H7ClF3N3O3 — CID 25111136

IUPAC7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(Cl)cc2n1[O-]
InChIInChI=1S/C16H7ClF3N3O3/c17-10-3-6-12-13(7-10)22(24)14(8-21)15(23(12)25)9-1-4-11(5-2-9)26-16(18,19)20/h1-7H
InChIKeyZEAHEWHKQPPKQE-UHFFFAOYSA-N
MW381.70 g/mol
LogP3.99
Rot. Bonds2

About 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile

7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile (PubChem CID 25111136) has the molecular formula C16H7ClF3N3O3 and a molecular weight of 381.70 g/mol. Its IUPAC name is 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
PubChem CID25111136
Molecular FormulaC16H7ClF3N3O3
Molecular Weight381.70 g/mol
Exact Mass381.01
IUPAC Name7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(Cl)cc2n1[O-]
InChIInChI=1S/C16H7ClF3N3O3/c17-10-3-6-12-13(7-10)22(24)14(8-21)15(23(12)25)9-1-4-11(5-2-9)26-16(18,19)20/h1-7H
InChIKeyZEAHEWHKQPPKQE-UHFFFAOYSA-N
XLogP3.99
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.70
LogP ≤ 53.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile (CID 25111136) is 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile is N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(Cl)cc2n1[O-].
What is the InChIKey of 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The InChIKey is ZEAHEWHKQPPKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF3N3O3/c17-10-3-6-12-13(7-10)22(24)14(8-21)15(23(12)25)9-1-4-11(5-2-9)26-16(18,19)20/h1-7H.
What are the key properties of 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile has a molecular weight of 381.70 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).