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

C11H11BrFNO2 — CID 134329211

IUPACmethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2cc(F)c(Br)cc2C1
InChIInChI=1S/C11H11BrFNO2/c1-16-11(15)14-3-2-7-5-10(13)9(12)4-8(7)6-14/h4-5H,2-3,6H2,1H3
InChIKeySJMXXTGGCAFUGK-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.71
Rot. Bonds

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

methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 134329211) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID134329211
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Namemethyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2cc(F)c(Br)cc2C1
InChIInChI=1S/C11H11BrFNO2/c1-16-11(15)14-3-2-7-5-10(13)9(12)4-8(7)6-14/h4-5H,2-3,6H2,1H3
InChIKeySJMXXTGGCAFUGK-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 134329211) is methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2cc(F)c(Br)cc2C1.
What is the InChIKey of methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SJMXXTGGCAFUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-16-11(15)14-3-2-7-5-10(13)9(12)4-8(7)6-14/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 288.12 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 134329211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).