9-bromo-2,3-dimethylanthracene

C16H13Br — CID 77134418

IUPAC9-bromo-2,3-dimethylanthracene
SMILESCc1cc2cc3ccccc3c(Br)c2cc1C
InChIInChI=1S/C16H13Br/c1-10-7-13-9-12-5-3-4-6-14(12)16(17)15(13)8-11(10)2/h3-9H,1-2H3
InChIKeyXWTCUMKTPIJYEZ-UHFFFAOYSA-N
MW285.18 g/mol
LogP5.37
Rot. Bonds

About 9-bromo-2,3-dimethylanthracene

9-bromo-2,3-dimethylanthracene (PubChem CID 77134418) has the molecular formula C16H13Br and a molecular weight of 285.18 g/mol. Its IUPAC name is 9-bromo-2,3-dimethylanthracene.

Molecular Properties

Compound Name9-bromo-2,3-dimethylanthracene
PubChem CID77134418
Molecular FormulaC16H13Br
Molecular Weight285.18 g/mol
Exact Mass284.02
IUPAC Name9-bromo-2,3-dimethylanthracene
SMILESCc1cc2cc3ccccc3c(Br)c2cc1C
InChIInChI=1S/C16H13Br/c1-10-7-13-9-12-5-3-4-6-14(12)16(17)15(13)8-11(10)2/h3-9H,1-2H3
InChIKeyXWTCUMKTPIJYEZ-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.18
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,3-dimethylanthracene?
The IUPAC name of 9-bromo-2,3-dimethylanthracene (CID 77134418) is 9-bromo-2,3-dimethylanthracene.
What is the SMILES notation for 9-bromo-2,3-dimethylanthracene?
The canonical SMILES for 9-bromo-2,3-dimethylanthracene is Cc1cc2cc3ccccc3c(Br)c2cc1C.
What is the InChIKey of 9-bromo-2,3-dimethylanthracene?
The InChIKey is XWTCUMKTPIJYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br/c1-10-7-13-9-12-5-3-4-6-14(12)16(17)15(13)8-11(10)2/h3-9H,1-2H3.
What are the key properties of 9-bromo-2,3-dimethylanthracene?
9-bromo-2,3-dimethylanthracene has a molecular weight of 285.18 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,3-dimethylanthracene is sourced from PubChem (CID 77134418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).