(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate

C20H17N3O7 — CID 1423725

IUPAC(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate
SMILESCCOc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H17N3O7/c1-3-29-15-7-8-16-18(10-15)22(26)19(12(2)24)17(21-16)11-30-20(25)13-5-4-6-14(9-13)23(27)28/h4-10H,3,11H2,1-2H3
InChIKeyUHOYTUNXFDHPFQ-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.73
Rot. Bonds7

About (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate

(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate (PubChem CID 1423725) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate.

Molecular Properties

Compound Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate
PubChem CID1423725
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate
SMILESCCOc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H17N3O7/c1-3-29-15-7-8-16-18(10-15)22(26)19(12(2)24)17(21-16)11-30-20(25)13-5-4-6-14(9-13)23(27)28/h4-10H,3,11H2,1-2H3
InChIKeyUHOYTUNXFDHPFQ-UHFFFAOYSA-N
XLogP2.73
TPSA135.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate?
The IUPAC name of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate (CID 1423725) is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate.
What is the SMILES notation for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate?
The canonical SMILES for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate is CCOc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate?
The InChIKey is UHOYTUNXFDHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-3-29-15-7-8-16-18(10-15)22(26)19(12(2)24)17(21-16)11-30-20(25)13-5-4-6-14(9-13)23(27)28/h4-10H,3,11H2,1-2H3.
What are the key properties of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate?
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate has a molecular weight of 411.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate is sourced from PubChem (CID 1423725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).