3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid

C12H10BrNO3 — CID 86002380

IUPAC3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid
SMILESO=C(O)CCc1ncc2ccc(Br)cc2c1O
InChIInChI=1S/C12H10BrNO3/c13-8-2-1-7-6-14-10(3-4-11(15)16)12(17)9(7)5-8/h1-2,5-6,17H,3-4H2,(H,15,16)
InChIKeyQPZGQDWRQTTXJH-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.72
Rot. Bonds3

About 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid

3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid (PubChem CID 86002380) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid
PubChem CID86002380
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid
SMILESO=C(O)CCc1ncc2ccc(Br)cc2c1O
InChIInChI=1S/C12H10BrNO3/c13-8-2-1-7-6-14-10(3-4-11(15)16)12(17)9(7)5-8/h1-2,5-6,17H,3-4H2,(H,15,16)
InChIKeyQPZGQDWRQTTXJH-UHFFFAOYSA-N
XLogP2.72
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid (CID 86002380) is 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid is O=C(O)CCc1ncc2ccc(Br)cc2c1O.
What is the InChIKey of 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid?
The InChIKey is QPZGQDWRQTTXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-8-2-1-7-6-14-10(3-4-11(15)16)12(17)9(7)5-8/h1-2,5-6,17H,3-4H2,(H,15,16).
What are the key properties of 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid?
3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid has a molecular weight of 296.12 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid is sourced from PubChem (CID 86002380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).