(3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate

C13H12ClFN2O3 — CID 71653398

IUPAC(3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1nc2ccc(F)cc2[n+]([O-])c1Cl
InChIInChI=1S/C13H12ClFN2O3/c1-13(2,3)12(18)20-11-10(14)17(19)9-6-7(15)4-5-8(9)16-11/h4-6H,1-3H3
InChIKeyASQJLCGALYYLBA-UHFFFAOYSA-N
MW298.70 g/mol
LogP2.61
Rot. Bonds1

About (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate

(3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate (PubChem CID 71653398) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate
PubChem CID71653398
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name(3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1nc2ccc(F)cc2[n+]([O-])c1Cl
InChIInChI=1S/C13H12ClFN2O3/c1-13(2,3)12(18)20-11-10(14)17(19)9-6-7(15)4-5-8(9)16-11/h4-6H,1-3H3
InChIKeyASQJLCGALYYLBA-UHFFFAOYSA-N
XLogP2.61
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 52.61
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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Related Compounds

tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole
CID 158322192
1-(2-chloro-5-fluorophenyl)-2-methoxy-2-methylpropan-1-one
CID 105394318
[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174961187
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]-2-methylpropanoate
CID 30876006
[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate
CID 139531450
tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate
CID 170436054
acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
(7-fluoro-3-methoxyquinoxalin-2-yl)carbamic acid
CID 123860282
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174848374
4-chloro-2-(5-fluoro-2-methylphenoxy)-1,3-thiazole-5-carboxylic acid
CID 102989826

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate (CID 71653398) is (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1nc2ccc(F)cc2[n+]([O-])c1Cl.
What is the InChIKey of (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate?
The InChIKey is ASQJLCGALYYLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c1-13(2,3)12(18)20-11-10(14)17(19)9-6-7(15)4-5-8(9)16-11/h4-6H,1-3H3.
What are the key properties of (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate?
(3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate has a molecular weight of 298.70 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-4-oxidoquinoxalin-4-ium-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 71653398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).