5-bromo-8-nitro-2H-isoquinolin-1-one

C9H5BrN2O3 — CID 82572170

IUPAC5-bromo-8-nitro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)ccc([N+](=O)[O-])c12
InChIInChI=1S/C9H5BrN2O3/c10-6-1-2-7(12(14)15)8-5(6)3-4-11-9(8)13/h1-4H,(H,11,13)
InChIKeyVKPQHOCBVXPRLR-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.20
Rot. Bonds1

About 5-bromo-8-nitro-2H-isoquinolin-1-one

5-bromo-8-nitro-2H-isoquinolin-1-one (PubChem CID 82572170) has the molecular formula C9H5BrN2O3 and a molecular weight of 269.05 g/mol. Its IUPAC name is 5-bromo-8-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-8-nitro-2H-isoquinolin-1-one
PubChem CID82572170
Molecular FormulaC9H5BrN2O3
Molecular Weight269.05 g/mol
Exact Mass267.95
IUPAC Name5-bromo-8-nitro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)ccc([N+](=O)[O-])c12
InChIInChI=1S/C9H5BrN2O3/c10-6-1-2-7(12(14)15)8-5(6)3-4-11-9(8)13/h1-4H,(H,11,13)
InChIKeyVKPQHOCBVXPRLR-UHFFFAOYSA-N
XLogP2.20
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-8-nitro-2H-isoquinolin-1-one
CID 82572142
8-chloro-5-nitro-2H-isoquinolin-1-one
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CID 146673558
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3-(chloromethyl)-4-nitro-1H-pyridin-2-one
CID 131187844
7-methyl-4-nitro-1H-indole
CID 21218311
1,5,9-trinitrotriphenylene
CID 86227277
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CID 158366116
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CID 130826552

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-nitro-2H-isoquinolin-1-one?
The IUPAC name of 5-bromo-8-nitro-2H-isoquinolin-1-one (CID 82572170) is 5-bromo-8-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-bromo-8-nitro-2H-isoquinolin-1-one?
The canonical SMILES for 5-bromo-8-nitro-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Br)ccc([N+](=O)[O-])c12.
What is the InChIKey of 5-bromo-8-nitro-2H-isoquinolin-1-one?
The InChIKey is VKPQHOCBVXPRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3/c10-6-1-2-7(12(14)15)8-5(6)3-4-11-9(8)13/h1-4H,(H,11,13).
What are the key properties of 5-bromo-8-nitro-2H-isoquinolin-1-one?
5-bromo-8-nitro-2H-isoquinolin-1-one has a molecular weight of 269.05 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 82572170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).