N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide

C18H14F3N3O3 — CID 46885054

IUPACN-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)[n+](=O)c2cc(C(F)(F)F)ccc2n1[O-]
InChIInChI=1S/C18H14F3N3O3/c1-11-16(17(25)22-10-12-5-3-2-4-6-12)24(27)15-9-13(18(19,20)21)7-8-14(15)23(11)26/h2-9H,10H2,1H3,(H,22,25)
InChIKeyWHWSRQFFMZUIGB-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.16
Rot. Bonds3

About N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide

N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide (PubChem CID 46885054) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide
PubChem CID46885054
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC NameN-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)[n+](=O)c2cc(C(F)(F)F)ccc2n1[O-]
InChIInChI=1S/C18H14F3N3O3/c1-11-16(17(25)22-10-12-5-3-2-4-6-12)24(27)15-9-13(18(19,20)21)7-8-14(15)23(11)26/h2-9H,10H2,1H3,(H,22,25)
InChIKeyWHWSRQFFMZUIGB-UHFFFAOYSA-N
XLogP3.16
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide?
The IUPAC name of N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide (CID 46885054) is N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide is Cc1c(C(=O)NCc2ccccc2)[n+](=O)c2cc(C(F)(F)F)ccc2n1[O-].
What is the InChIKey of N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide?
The InChIKey is WHWSRQFFMZUIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-11-16(17(25)22-10-12-5-3-2-4-6-12)24(27)15-9-13(18(19,20)21)7-8-14(15)23(11)26/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide?
N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide has a molecular weight of 377.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 46885054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).