2-bromo-4a,9a-dihydroanthracene-9,10-dione

C14H9BrO2 — CID 58831227

IUPAC2-bromo-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)C2C=C(Br)C=CC12
InChIInChI=1S/C14H9BrO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,11-12H
InChIKeyJXGCNEBNYLJCEG-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.15
Rot. Bonds

About 2-bromo-4a,9a-dihydroanthracene-9,10-dione

2-bromo-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 58831227) has the molecular formula C14H9BrO2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-bromo-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name2-bromo-4a,9a-dihydroanthracene-9,10-dione
PubChem CID58831227
Molecular FormulaC14H9BrO2
Molecular Weight289.13 g/mol
Exact Mass287.98
IUPAC Name2-bromo-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)C2C=C(Br)C=CC12
InChIInChI=1S/C14H9BrO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,11-12H
InChIKeyJXGCNEBNYLJCEG-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 2-bromo-4a,9a-dihydroanthracene-9,10-dione (CID 58831227) is 2-bromo-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 2-bromo-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 2-bromo-4a,9a-dihydroanthracene-9,10-dione is O=C1c2ccccc2C(=O)C2C=C(Br)C=CC12.
What is the InChIKey of 2-bromo-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is JXGCNEBNYLJCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,11-12H.
What are the key properties of 2-bromo-4a,9a-dihydroanthracene-9,10-dione?
2-bromo-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 289.13 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 58831227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).