4-bromo-1-isoquinolin-5-ylbutane-1,2-diol

C13H14BrNO2 — CID 171892229

IUPAC4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc2cnccc12
InChIInChI=1S/C13H14BrNO2/c14-6-4-12(16)13(17)11-3-1-2-9-8-15-7-5-10(9)11/h1-3,5,7-8,12-13,16-17H,4,6H2
InChIKeyAJINFACXZCDJRV-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.41
Rot. Bonds4

About 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol

4-bromo-1-isoquinolin-5-ylbutane-1,2-diol (PubChem CID 171892229) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
PubChem CID171892229
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc2cnccc12
InChIInChI=1S/C13H14BrNO2/c14-6-4-12(16)13(17)11-3-1-2-9-8-15-7-5-10(9)11/h1-3,5,7-8,12-13,16-17H,4,6H2
InChIKeyAJINFACXZCDJRV-UHFFFAOYSA-N
XLogP2.41
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
CID 171858165
(1S)-1-isoquinolin-5-ylethanol
CID 94831084
1-isoquinolin-5-yl-2-phenylpropan-1-ol
CID 63899974
(2-iodophenyl)-isoquinolin-5-ylmethanol
CID 115794969
(2-chlorophenyl)-isoquinolin-5-ylmethanol
CID 62813520
(2-aminophenyl)-isoquinolin-5-ylmethanol
CID 64832372
2-amino-2-isoquinolin-5-ylethanol
CID 55271452
3,3,3-trifluoro-1-isoquinolin-5-ylpropan-1-ol
CID 62813667
4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
CID 171892168
(2,3-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894530
1-isoquinolin-5-yl-2-methoxyethanol
CID 62813668

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol?
The IUPAC name of 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol (CID 171892229) is 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol.
What is the SMILES notation for 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol?
The canonical SMILES for 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol is OC(CCBr)C(O)c1cccc2cnccc12.
What is the InChIKey of 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol?
The InChIKey is AJINFACXZCDJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-6-4-12(16)13(17)11-3-1-2-9-8-15-7-5-10(9)11/h1-3,5,7-8,12-13,16-17H,4,6H2.
What are the key properties of 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol?
4-bromo-1-isoquinolin-5-ylbutane-1,2-diol has a molecular weight of 296.16 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-isoquinolin-5-ylbutane-1,2-diol is sourced from PubChem (CID 171892229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).