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

C17H13N3O4 — CID 665152

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate
SMILESCC(=O)c1c(COC(=O)c2ccncc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-6-8-18-9-7-12)19-13-4-2-3-5-15(13)20(16)23/h2-9H,10H2,1H3
InChIKeyKXXUNUSANFYXBB-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.82
Rot. Bonds4

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

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate (PubChem CID 665152) 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-4-carboxylate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate
PubChem CID665152
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate
SMILESCC(=O)c1c(COC(=O)c2ccncc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-6-8-18-9-7-12)19-13-4-2-3-5-15(13)20(16)23/h2-9H,10H2,1H3
InChIKeyKXXUNUSANFYXBB-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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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate (CID 665152) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate is CC(=O)c1c(COC(=O)c2ccncc2)nc2ccccc2[n+]1[O-].
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
The InChIKey is KXXUNUSANFYXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-6-8-18-9-7-12)19-13-4-2-3-5-15(13)20(16)23/h2-9H,10H2,1H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-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-4-carboxylate is sourced from PubChem (CID 665152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).