(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate

C17H13N3O4 — CID 665392

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate
SMILESCC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-5-4-8-18-9-12)19-13-6-2-3-7-15(13)20(16)23/h2-9H,10H2,1H3
InChIKeyKCRWYDLSCHKTSX-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.82
Rot. Bonds4

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

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate (PubChem CID 665392) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate
PubChem CID665392
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate
SMILESCC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-5-4-8-18-9-12)19-13-6-2-3-7-15(13)20(16)23/h2-9H,10H2,1H3
InChIKeyKCRWYDLSCHKTSX-UHFFFAOYSA-N
XLogP1.82
TPSA96.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-Acetyl-3-((isonicotinoyloxy)methyl)quinoxaline 1-oxide
CID 665152
(3-Acetyl-4-oxidoquinoxalin-2-yl)methyl 3-methylbenzoate
CID 4567360
2-Benzoyl-3-((nicotinoyloxy)methyl)quinoxaline 1-oxide
CID 4035957
2-quinoxalinecarboxylic acid [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-(phenylmethyl)-7-isoquinolinyl] ester
CID 16745599
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate
CID 16759693
Ethyl 5,12-dioxopyrido[3,4-b]phenazine-8-carboxylate
CID 44422253
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2413361
2-Acetyl-3-((benzoyloxy)methyl)quinoxaline 1-oxide
CID 5040788
2-quinoxalinecarboxylic acid [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenyl-7-isoquinolinyl] ester
CID 16745602
2-quinoxalinecarboxylic acid [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-[2-(4-morpholinyl)ethyl]-6,8-dioxo-7-isoquinolinyl] ester
CID 16745605

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate (CID 665392) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate is CC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-].
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
The InChIKey is KCRWYDLSCHKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-5-4-8-18-9-12)19-13-6-2-3-7-15(13)20(16)23/h2-9H,10H2,1H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 665392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).