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

C19H16N2O4 — CID 3825655

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
SMILESCC(=O)c1c(COC(=O)c2ccc(C)cc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C19H16N2O4/c1-12-7-9-14(10-8-12)19(23)25-11-16-18(13(2)22)21(24)17-6-4-3-5-15(17)20-16/h3-10H,11H2,1-2H3
InChIKeyGGKWEJYJEZUJHW-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.74
Rot. Bonds4

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

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate (PubChem CID 3825655) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
PubChem CID3825655
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
SMILESCC(=O)c1c(COC(=O)c2ccc(C)cc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C19H16N2O4/c1-12-7-9-14(10-8-12)19(23)25-11-16-18(13(2)22)21(24)17-6-4-3-5-15(17)20-16/h3-10H,11H2,1-2H3
InChIKeyGGKWEJYJEZUJHW-UHFFFAOYSA-N
XLogP2.74
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate (CID 3825655) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate is CC(=O)c1c(COC(=O)c2ccc(C)cc2)nc2ccccc2[n+]1[O-].
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
The InChIKey is GGKWEJYJEZUJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-7-9-14(10-8-12)19(23)25-11-16-18(13(2)22)21(24)17-6-4-3-5-15(17)20-16/h3-10H,11H2,1-2H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate has a molecular weight of 336.35 g/mol, XLogP of 2.74, 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 4-methylbenzoate is sourced from PubChem (CID 3825655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).