ethyl 7-fluoroisoquinoline-1-carboxylate

C12H10FNO2 — CID 15370337

IUPACethyl 7-fluoroisoquinoline-1-carboxylate
SMILESCCOC(=O)c1nccc2ccc(F)cc12
InChIInChI=1S/C12H10FNO2/c1-2-16-12(15)11-10-7-9(13)4-3-8(10)5-6-14-11/h3-7H,2H2,1H3
InChIKeyLRCYWRFATLMOFY-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.55
Rot. Bonds2

About ethyl 7-fluoroisoquinoline-1-carboxylate

ethyl 7-fluoroisoquinoline-1-carboxylate (PubChem CID 15370337) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is ethyl 7-fluoroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoroisoquinoline-1-carboxylate
PubChem CID15370337
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Nameethyl 7-fluoroisoquinoline-1-carboxylate
SMILESCCOC(=O)c1nccc2ccc(F)cc12
InChIInChI=1S/C12H10FNO2/c1-2-16-12(15)11-10-7-9(13)4-3-8(10)5-6-14-11/h3-7H,2H2,1H3
InChIKeyLRCYWRFATLMOFY-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

Ibuprofen Piconol
CID 3673
Isoquinoline-3-carboxylic acid
CID 124656
Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 3-isoquinolinecarboxylate
CID 725374
Isoquinoline-1-carboxylic acid
CID 68092
Ethyl 3,4-dimethylquinoline-2-carboxylate;hydrochloride
CID 16196364
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
2-Chloro-4-fluorobenzyl picolinate
CID 2214206
Methyl quinoline-2-carboxylate
CID 421738
Decyl pyridine-2-carboxylate
CID 219539
Fusarate
CID 1549029

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-fluoroisoquinoline-1-carboxylate (CID 15370337) is ethyl 7-fluoroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-fluoroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-fluoroisoquinoline-1-carboxylate is CCOC(=O)c1nccc2ccc(F)cc12.
What is the InChIKey of ethyl 7-fluoroisoquinoline-1-carboxylate?
The InChIKey is LRCYWRFATLMOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-2-16-12(15)11-10-7-9(13)4-3-8(10)5-6-14-11/h3-7H,2H2,1H3.
What are the key properties of ethyl 7-fluoroisoquinoline-1-carboxylate?
ethyl 7-fluoroisoquinoline-1-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 7-fluoroisoquinoline-1-carboxylate is sourced from PubChem (CID 15370337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).