5,7-dibromo-2H-isoquinolin-1-one

C9H5Br2NO — CID 114517485

IUPAC5,7-dibromo-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)cc(Br)cc12
InChIInChI=1S/C9H5Br2NO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h1-4H,(H,12,13)
InChIKeyGUXIASDMVXOBML-UHFFFAOYSA-N
MW302.95 g/mol
LogP3.05
Rot. Bonds

About 5,7-dibromo-2H-isoquinolin-1-one

5,7-dibromo-2H-isoquinolin-1-one (PubChem CID 114517485) has the molecular formula C9H5Br2NO and a molecular weight of 302.95 g/mol. Its IUPAC name is 5,7-dibromo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5,7-dibromo-2H-isoquinolin-1-one
PubChem CID114517485
Molecular FormulaC9H5Br2NO
Molecular Weight302.95 g/mol
Exact Mass300.87
IUPAC Name5,7-dibromo-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)cc(Br)cc12
InChIInChI=1S/C9H5Br2NO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h1-4H,(H,12,13)
InChIKeyGUXIASDMVXOBML-UHFFFAOYSA-N
XLogP3.05
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.95
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2H-isoquinolin-1-one?
The IUPAC name of 5,7-dibromo-2H-isoquinolin-1-one (CID 114517485) is 5,7-dibromo-2H-isoquinolin-1-one.
What is the SMILES notation for 5,7-dibromo-2H-isoquinolin-1-one?
The canonical SMILES for 5,7-dibromo-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Br)cc(Br)cc12.
What is the InChIKey of 5,7-dibromo-2H-isoquinolin-1-one?
The InChIKey is GUXIASDMVXOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h1-4H,(H,12,13).
What are the key properties of 5,7-dibromo-2H-isoquinolin-1-one?
5,7-dibromo-2H-isoquinolin-1-one has a molecular weight of 302.95 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2H-isoquinolin-1-one is sourced from PubChem (CID 114517485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).