anthracene-1,2-dione;bromomethylbenzene

C21H15BrO2 — CID 174847048

IUPACanthracene-1,2-dione;bromomethylbenzene
SMILESBrCc1ccccc1.O=C1C=Cc2cc3ccccc3cc2C1=O
InChIInChI=1S/C14H8O2.C7H7Br/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16;8-6-7-4-2-1-3-5-7/h1-8H;1-5H,6H2
InChIKeyYOYCSHYPKSZSER-UHFFFAOYSA-N
MW379.25 g/mol
LogP5.20
Rot. Bonds1

About anthracene-1,2-dione;bromomethylbenzene

anthracene-1,2-dione;bromomethylbenzene (PubChem CID 174847048) has the molecular formula C21H15BrO2 and a molecular weight of 379.25 g/mol. Its IUPAC name is anthracene-1,2-dione;bromomethylbenzene.

Molecular Properties

Compound Nameanthracene-1,2-dione;bromomethylbenzene
PubChem CID174847048
Molecular FormulaC21H15BrO2
Molecular Weight379.25 g/mol
Exact Mass378.03
IUPAC Nameanthracene-1,2-dione;bromomethylbenzene
SMILESBrCc1ccccc1.O=C1C=Cc2cc3ccccc3cc2C1=O
InChIInChI=1S/C14H8O2.C7H7Br/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16;8-6-7-4-2-1-3-5-7/h1-8H;1-5H,6H2
InChIKeyYOYCSHYPKSZSER-UHFFFAOYSA-N
XLogP5.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene-1,2-dione;bromomethylbenzene?
The IUPAC name of anthracene-1,2-dione;bromomethylbenzene (CID 174847048) is anthracene-1,2-dione;bromomethylbenzene.
What is the SMILES notation for anthracene-1,2-dione;bromomethylbenzene?
The canonical SMILES for anthracene-1,2-dione;bromomethylbenzene is BrCc1ccccc1.O=C1C=Cc2cc3ccccc3cc2C1=O.
What is the InChIKey of anthracene-1,2-dione;bromomethylbenzene?
The InChIKey is YOYCSHYPKSZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C7H7Br/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16;8-6-7-4-2-1-3-5-7/h1-8H;1-5H,6H2.
What are the key properties of anthracene-1,2-dione;bromomethylbenzene?
anthracene-1,2-dione;bromomethylbenzene has a molecular weight of 379.25 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-1,2-dione;bromomethylbenzene is sourced from PubChem (CID 174847048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).