ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate

C13H15FNO2+ — CID 87622225

IUPACethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate
SMILESCCOC(=O)C1=[N+](C)CCc2cc(F)ccc21
InChIInChI=1S/C13H15FNO2/c1-3-17-13(16)12-11-5-4-10(14)8-9(11)6-7-15(12)2/h4-5,8H,3,6-7H2,1-2H3/q+1
InChIKeyVEULXOSELNCROC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.38
Rot. Bonds2

About ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate

ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate (PubChem CID 87622225) has the molecular formula C13H15FNO2+ and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate
PubChem CID87622225
Molecular FormulaC13H15FNO2+
Molecular Weight236.27 g/mol
Exact Mass236.11
IUPAC Nameethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate
SMILESCCOC(=O)C1=[N+](C)CCc2cc(F)ccc21
InChIInChI=1S/C13H15FNO2/c1-3-17-13(16)12-11-5-4-10(14)8-9(11)6-7-15(12)2/h4-5,8H,3,6-7H2,1-2H3/q+1
InChIKeyVEULXOSELNCROC-UHFFFAOYSA-N
XLogP1.38
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
The IUPAC name of ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate (CID 87622225) is ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate is CCOC(=O)C1=[N+](C)CCc2cc(F)ccc21.
What is the InChIKey of ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
The InChIKey is VEULXOSELNCROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FNO2/c1-3-17-13(16)12-11-5-4-10(14)8-9(11)6-7-15(12)2/h4-5,8H,3,6-7H2,1-2H3/q+1.
What are the key properties of ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate is sourced from PubChem (CID 87622225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).