ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C12H13BrFNO2 — CID 155143474

IUPACethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(Br)cc2C1
InChIInChI=1S/C12H13BrFNO2/c1-2-17-12(16)15-4-3-8-6-11(14)10(13)5-9(8)7-15/h5-6H,2-4,7H2,1H3
InChIKeyCECYXIUCRMKBMD-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.10
Rot. Bonds1

About ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155143474) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155143474
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Nameethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(Br)cc2C1
InChIInChI=1S/C12H13BrFNO2/c1-2-17-12(16)15-4-3-8-6-11(14)10(13)5-9(8)7-15/h5-6H,2-4,7H2,1H3
InChIKeyCECYXIUCRMKBMD-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155143474) is ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(F)c(Br)cc2C1.
What is the InChIKey of ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CECYXIUCRMKBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-2-17-12(16)15-4-3-8-6-11(14)10(13)5-9(8)7-15/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 302.14 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155143474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).