ethyl 6-fluoroisoquinoline-3-carboxylate

C12H10FNO2 — CID 73012991

IUPACethyl 6-fluoroisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2cn1
InChIInChI=1S/C12H10FNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-7H,2H2,1H3
InChIKeyGBXKMICTSHCOQH-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.55
Rot. Bonds2

About ethyl 6-fluoroisoquinoline-3-carboxylate

ethyl 6-fluoroisoquinoline-3-carboxylate (PubChem CID 73012991) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is ethyl 6-fluoroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoroisoquinoline-3-carboxylate
PubChem CID73012991
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Nameethyl 6-fluoroisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2cn1
InChIInChI=1S/C12H10FNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-7H,2H2,1H3
InChIKeyGBXKMICTSHCOQH-UHFFFAOYSA-N
XLogP2.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
CID 155092531
ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
ethyl 7-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]isoquinoline-3-carboxylate
CID 69084633
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
methyl 6-methylisoquinoline-3-carboxylate
CID 22243644
2-ethoxycarbonyl-6-fluoroquinolin-4-olate
CID 51421181
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
ethyl 5-chloro-4-methylpyridine-2-carboxylate
CID 13481444
ethyl 7-fluoroimidazo[1,2-a]pyridine-3-carboxylate
CID 67259301
ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide
CID 46907522

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoroisoquinoline-3-carboxylate (CID 73012991) is ethyl 6-fluoroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoroisoquinoline-3-carboxylate is CCOC(=O)c1cc2cc(F)ccc2cn1.
What is the InChIKey of ethyl 6-fluoroisoquinoline-3-carboxylate?
The InChIKey is GBXKMICTSHCOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-7H,2H2,1H3.
What are the key properties of ethyl 6-fluoroisoquinoline-3-carboxylate?
ethyl 6-fluoroisoquinoline-3-carboxylate has a molecular weight of 219.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoroisoquinoline-3-carboxylate is sourced from PubChem (CID 73012991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).