4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

C12H10BrNO3 — CID 174775458

IUPAC4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2C(C(=O)N1O)C(Br)CC3
InChIInChI=1S/C12H10BrNO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(16)14(17)11(7)15/h1-3,8,10,17H,4-5H2
InChIKeyTUPUMCVDYFAAJW-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.85
Rot. Bonds

About 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 174775458) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
PubChem CID174775458
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2C(C(=O)N1O)C(Br)CC3
InChIInChI=1S/C12H10BrNO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(16)14(17)11(7)15/h1-3,8,10,17H,4-5H2
InChIKeyTUPUMCVDYFAAJW-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione (CID 174775458) is 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c2C(C(=O)N1O)C(Br)CC3.
What is the InChIKey of 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is TUPUMCVDYFAAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(16)14(17)11(7)15/h1-3,8,10,17H,4-5H2.
What are the key properties of 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 296.12 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 174775458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).