7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium

C11H8ClF3N3O4+ — CID 123256320

IUPAC7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium
SMILESCOc1nc2cc(Cl)c(C(F)(F)F)c([N+](=O)[O-])c2[nH+]c1OC
InChIInChI=1S/C11H7ClF3N3O4/c1-21-9-10(22-2)17-7-5(16-9)3-4(12)6(11(13,14)15)8(7)18(19)20/h3H,1-2H3/p+1
InChIKeySTTZUAFKMQQHQF-UHFFFAOYSA-O
MW338.65 g/mol
LogP2.65
Rot. Bonds3

About 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium

7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium (PubChem CID 123256320) has the molecular formula C11H8ClF3N3O4+ and a molecular weight of 338.65 g/mol. Its IUPAC name is 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium.

Molecular Properties

Compound Name7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium
PubChem CID123256320
Molecular FormulaC11H8ClF3N3O4+
Molecular Weight338.65 g/mol
Exact Mass338.01
IUPAC Name7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium
SMILESCOc1nc2cc(Cl)c(C(F)(F)F)c([N+](=O)[O-])c2[nH+]c1OC
InChIInChI=1S/C11H7ClF3N3O4/c1-21-9-10(22-2)17-7-5(16-9)3-4(12)6(11(13,14)15)8(7)18(19)20/h3H,1-2H3/p+1
InChIKeySTTZUAFKMQQHQF-UHFFFAOYSA-O
XLogP2.65
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium?
The IUPAC name of 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium (CID 123256320) is 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium.
What is the SMILES notation for 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium?
The canonical SMILES for 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium is COc1nc2cc(Cl)c(C(F)(F)F)c([N+](=O)[O-])c2[nH+]c1OC.
What is the InChIKey of 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium?
The InChIKey is STTZUAFKMQQHQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H7ClF3N3O4/c1-21-9-10(22-2)17-7-5(16-9)3-4(12)6(11(13,14)15)8(7)18(19)20/h3H,1-2H3/p+1.
What are the key properties of 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium?
7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium has a molecular weight of 338.65 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3-dimethoxy-5-nitro-6-(trifluoromethyl)quinoxalin-4-ium is sourced from PubChem (CID 123256320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).