1-(1-bromoethyl)anthracene-9,10-dione

C16H11BrO2 — CID 23511068

IUPAC1-(1-bromoethyl)anthracene-9,10-dione
SMILESCC(Br)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11BrO2/c1-9(17)10-7-4-8-13-14(10)16(19)12-6-3-2-5-11(12)15(13)18/h2-9H,1H3
InChIKeyKDWOKWYTVUGFNR-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.92
Rot. Bonds1

About 1-(1-bromoethyl)anthracene-9,10-dione

1-(1-bromoethyl)anthracene-9,10-dione (PubChem CID 23511068) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-(1-bromoethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(1-bromoethyl)anthracene-9,10-dione
PubChem CID23511068
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name1-(1-bromoethyl)anthracene-9,10-dione
SMILESCC(Br)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11BrO2/c1-9(17)10-7-4-8-13-14(10)16(19)12-6-3-2-5-11(12)15(13)18/h2-9H,1H3
InChIKeyKDWOKWYTVUGFNR-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)anthracene-9,10-dione?
The IUPAC name of 1-(1-bromoethyl)anthracene-9,10-dione (CID 23511068) is 1-(1-bromoethyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(1-bromoethyl)anthracene-9,10-dione?
The canonical SMILES for 1-(1-bromoethyl)anthracene-9,10-dione is CC(Br)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1-bromoethyl)anthracene-9,10-dione?
The InChIKey is KDWOKWYTVUGFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO2/c1-9(17)10-7-4-8-13-14(10)16(19)12-6-3-2-5-11(12)15(13)18/h2-9H,1H3.
What are the key properties of 1-(1-bromoethyl)anthracene-9,10-dione?
1-(1-bromoethyl)anthracene-9,10-dione has a molecular weight of 315.17 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)anthracene-9,10-dione is sourced from PubChem (CID 23511068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).