6-amino-7-bromo-2H-isoquinolin-1-one

C9H7BrN2O — CID 59756577

IUPAC6-amino-7-bromo-2H-isoquinolin-1-one
SMILESNc1cc2cc[nH]c(=O)c2cc1Br
InChIInChI=1S/C9H7BrN2O/c10-7-4-6-5(3-8(7)11)1-2-12-9(6)13/h1-4H,11H2,(H,12,13)
InChIKeyNCQUQAYYLINEID-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.87
Rot. Bonds

About 6-amino-7-bromo-2H-isoquinolin-1-one

6-amino-7-bromo-2H-isoquinolin-1-one (PubChem CID 59756577) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 6-amino-7-bromo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-amino-7-bromo-2H-isoquinolin-1-one
PubChem CID59756577
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name6-amino-7-bromo-2H-isoquinolin-1-one
SMILESNc1cc2cc[nH]c(=O)c2cc1Br
InChIInChI=1S/C9H7BrN2O/c10-7-4-6-5(3-8(7)11)1-2-12-9(6)13/h1-4H,11H2,(H,12,13)
InChIKeyNCQUQAYYLINEID-UHFFFAOYSA-N
XLogP1.87
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-bromo-2H-isoquinolin-1-one?
The IUPAC name of 6-amino-7-bromo-2H-isoquinolin-1-one (CID 59756577) is 6-amino-7-bromo-2H-isoquinolin-1-one.
What is the SMILES notation for 6-amino-7-bromo-2H-isoquinolin-1-one?
The canonical SMILES for 6-amino-7-bromo-2H-isoquinolin-1-one is Nc1cc2cc[nH]c(=O)c2cc1Br.
What is the InChIKey of 6-amino-7-bromo-2H-isoquinolin-1-one?
The InChIKey is NCQUQAYYLINEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c10-7-4-6-5(3-8(7)11)1-2-12-9(6)13/h1-4H,11H2,(H,12,13).
What are the key properties of 6-amino-7-bromo-2H-isoquinolin-1-one?
6-amino-7-bromo-2H-isoquinolin-1-one has a molecular weight of 239.07 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-bromo-2H-isoquinolin-1-one is sourced from PubChem (CID 59756577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).