ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate

C18H15NO3 — CID 138973362

IUPACethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc3ccccc3c[n+]2[O-])cc1
InChIInChI=1S/C18H15NO3/c1-2-22-18(20)14-9-7-13(8-10-14)17-11-15-5-3-4-6-16(15)12-19(17)21/h3-12H,2H2,1H3
InChIKeyYUAHVVMIEIUBPF-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.32
Rot. Bonds3

About ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate

ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate (PubChem CID 138973362) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate
PubChem CID138973362
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Nameethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc3ccccc3c[n+]2[O-])cc1
InChIInChI=1S/C18H15NO3/c1-2-22-18(20)14-9-7-13(8-10-14)17-11-15-5-3-4-6-16(15)12-19(17)21/h3-12H,2H2,1H3
InChIKeyYUAHVVMIEIUBPF-UHFFFAOYSA-N
XLogP3.32
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6-ethoxycarbonylazulene-2-carboxylate
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ethyl benzoate;toluene
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ethyl 4-(benzenesulfonyl)benzoate
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ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate?
The IUPAC name of ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate (CID 138973362) is ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate?
The canonical SMILES for ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate is CCOC(=O)c1ccc(-c2cc3ccccc3c[n+]2[O-])cc1.
What is the InChIKey of ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate?
The InChIKey is YUAHVVMIEIUBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-22-18(20)14-9-7-13(8-10-14)17-11-15-5-3-4-6-16(15)12-19(17)21/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate?
ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate has a molecular weight of 293.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate is sourced from PubChem (CID 138973362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).