6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one

C12H12BrNO3 — CID 171860775

IUPAC6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
SMILESO=c1cc2cc(C(O)C(O)CBr)ccc2c[nH]1
InChIInChI=1S/C12H12BrNO3/c13-5-10(15)12(17)7-1-2-8-6-14-11(16)4-9(8)3-7/h1-4,6,10,12,15,17H,5H2,(H,14,16)
InChIKeyVPFHMUKUVJZIEG-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.32
Rot. Bonds3

About 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one

6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one (PubChem CID 171860775) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
PubChem CID171860775
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
SMILESO=c1cc2cc(C(O)C(O)CBr)ccc2c[nH]1
InChIInChI=1S/C12H12BrNO3/c13-5-10(15)12(17)7-1-2-8-6-14-11(16)4-9(8)3-7/h1-4,6,10,12,15,17H,5H2,(H,14,16)
InChIKeyVPFHMUKUVJZIEG-UHFFFAOYSA-N
XLogP1.32
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
The IUPAC name of 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one (CID 171860775) is 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
The canonical SMILES for 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one is O=c1cc2cc(C(O)C(O)CBr)ccc2c[nH]1.
What is the InChIKey of 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
The InChIKey is VPFHMUKUVJZIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-5-10(15)12(17)7-1-2-8-6-14-11(16)4-9(8)3-7/h1-4,6,10,12,15,17H,5H2,(H,14,16).
What are the key properties of 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one has a molecular weight of 298.14 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 171860775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).