(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate

C18H14N2O4 — CID 5040788

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
SMILESCC(=O)c1c(COC(=O)c2ccccc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C18H14N2O4/c1-12(21)17-15(11-24-18(22)13-7-3-2-4-8-13)19-14-9-5-6-10-16(14)20(17)23/h2-10H,11H2,1H3
InChIKeyGWJBAXKKLVJGRR-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.43
Rot. Bonds4

About (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate (PubChem CID 5040788) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
PubChem CID5040788
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
SMILESCC(=O)c1c(COC(=O)c2ccccc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C18H14N2O4/c1-12(21)17-15(11-24-18(22)13-7-3-2-4-8-13)19-14-9-5-6-10-16(14)20(17)23/h2-10H,11H2,1H3
InChIKeyGWJBAXKKLVJGRR-UHFFFAOYSA-N
XLogP2.43
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3825655
(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate
CID 1863796
2-Quinolinecarboxylic acid (1-oxo-1-phenylpropan-2-yl) ester
CID 3151561
2-Acetyl-3-((isonicotinoyloxy)methyl)quinoxaline 1-oxide
CID 665152
3-Pyridinecarboxylic acid (3-acetyl-4-oxido-2-quinoxalin-4-iumyl)methyl ester
CID 665392
2-Benzoyl-3-(((furan-2-carbonyl)oxy)methyl)quinoxaline 1-oxide
CID 2013207
(3-Acetyl-4-oxidoquinoxalin-2-yl)methyl 3-methylbenzoate
CID 4567360
Methyl phenazine-1-carboxylate
CID 602126
(3-Acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate
CID 1423725
2-Benzoyl-3-(((thiophene-2-carbonyl)oxy)methyl)quinoxaline 1-oxide
CID 2048153
(3-Nitrophenyl)methyl quinoline-2-carboxylate
CID 2352765
2-Benzoyl-3-((nicotinoyloxy)methyl)quinoxaline 1-oxide
CID 4035957

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate (CID 5040788) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate is CC(=O)c1c(COC(=O)c2ccccc2)nc2ccccc2[n+]1[O-].
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
The InChIKey is GWJBAXKKLVJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-12(21)17-15(11-24-18(22)13-7-3-2-4-8-13)19-14-9-5-6-10-16(14)20(17)23/h2-10H,11H2,1H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate has a molecular weight of 322.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate is sourced from PubChem (CID 5040788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).