6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid

C10H8BrNO4 — CID 178110030

IUPAC6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid
SMILESO=C1NCCc2cc(Br)c(O)c(C(=O)O)c21
InChIInChI=1S/C10H8BrNO4/c11-5-3-4-1-2-12-9(14)6(4)7(8(5)13)10(15)16/h3,13H,1-2H2,(H,12,14)(H,15,16)
InChIKeyJRQFASSTHJGYKB-UHFFFAOYSA-N
MW286.08 g/mol
LogP1.14
Rot. Bonds1

About 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid

6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid (PubChem CID 178110030) has the molecular formula C10H8BrNO4 and a molecular weight of 286.08 g/mol. Its IUPAC name is 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid
PubChem CID178110030
Molecular FormulaC10H8BrNO4
Molecular Weight286.08 g/mol
Exact Mass284.96
IUPAC Name6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid
SMILESO=C1NCCc2cc(Br)c(O)c(C(=O)O)c21
InChIInChI=1S/C10H8BrNO4/c11-5-3-4-1-2-12-9(14)6(4)7(8(5)13)10(15)16/h3,13H,1-2H2,(H,12,14)(H,15,16)
InChIKeyJRQFASSTHJGYKB-UHFFFAOYSA-N
XLogP1.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid?
The IUPAC name of 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid (CID 178110030) is 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid is O=C1NCCc2cc(Br)c(O)c(C(=O)O)c21.
What is the InChIKey of 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid?
The InChIKey is JRQFASSTHJGYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO4/c11-5-3-4-1-2-12-9(14)6(4)7(8(5)13)10(15)16/h3,13H,1-2H2,(H,12,14)(H,15,16).
What are the key properties of 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid?
6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid has a molecular weight of 286.08 g/mol, XLogP of 1.14, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-hydroxy-1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 178110030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).