1-bromoanthracene-9,10-dione

C14H7BrO2 — CID 12444

IUPAC1-bromoanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Br)cccc21
InChIInChI=1S/C14H7BrO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
InChIKeyCXTPIHZYOGDSLV-UHFFFAOYSA-N
MW287.11 g/mol
LogP3.22
Rot. Bonds

About 1-bromoanthracene-9,10-dione

1-bromoanthracene-9,10-dione (PubChem CID 12444) has the molecular formula C14H7BrO2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 1-bromoanthracene-9,10-dione.

Molecular Properties

Compound Name1-bromoanthracene-9,10-dione
PubChem CID12444
Molecular FormulaC14H7BrO2
Molecular Weight287.11 g/mol
Exact Mass285.96
IUPAC Name1-bromoanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Br)cccc21
InChIInChI=1S/C14H7BrO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
InChIKeyCXTPIHZYOGDSLV-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromoanthracene-9,10-dione?
The IUPAC name of 1-bromoanthracene-9,10-dione (CID 12444) is 1-bromoanthracene-9,10-dione.
What is the SMILES notation for 1-bromoanthracene-9,10-dione?
The canonical SMILES for 1-bromoanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Br)cccc21.
What is the InChIKey of 1-bromoanthracene-9,10-dione?
The InChIKey is CXTPIHZYOGDSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H.
What are the key properties of 1-bromoanthracene-9,10-dione?
1-bromoanthracene-9,10-dione has a molecular weight of 287.11 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoanthracene-9,10-dione is sourced from PubChem (CID 12444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).