[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C21H16N2O6 — CID 7833842

IUPAC[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cc2c(cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1)oc1ccccc12
InChIInChI=1S/C21H16N2O6/c1-27-19-10-15-14-4-2-3-5-17(14)29-18(15)11-16(19)22-20(24)12-28-21(25)13-6-8-23(26)9-7-13/h2-11H,12H2,1H3,(H,22,24)
InChIKeyGYQCBUGIXXDEMJ-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.02
Rot. Bonds5

About [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833842) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833842
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cc2c(cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1)oc1ccccc12
InChIInChI=1S/C21H16N2O6/c1-27-19-10-15-14-4-2-3-5-17(14)29-18(15)11-16(19)22-20(24)12-28-21(25)13-6-8-23(26)9-7-13/h2-11H,12H2,1H3,(H,22,24)
InChIKeyGYQCBUGIXXDEMJ-UHFFFAOYSA-N
XLogP3.02
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774259
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2078838
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579993
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 2510908
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 27704357
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519120
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525047
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23911923
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4170376
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55361814
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833836
2-(4-ethylpyridin-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2489195

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833842) is [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1cc2c(cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1)oc1ccccc12.
What is the InChIKey of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is GYQCBUGIXXDEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-27-19-10-15-14-4-2-3-5-17(14)29-18(15)11-16(19)22-20(24)12-28-21(25)13-6-8-23(26)9-7-13/h2-11H,12H2,1H3,(H,22,24).
What are the key properties of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 392.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).