5-bromo-7-methylbenzo[a]anthracene

C19H13Br — CID 5051698

IUPAC5-bromo-7-methylbenzo[a]anthracene
SMILESCc1c2ccccc2cc2c1cc(Br)c1ccccc12
InChIInChI=1S/C19H13Br/c1-12-14-7-3-2-6-13(14)10-18-15-8-4-5-9-16(15)19(20)11-17(12)18/h2-11H,1H3
InChIKeyMYGCBDBXUBMXLQ-UHFFFAOYSA-N
MW321.22 g/mol
LogP6.22
Rot. Bonds

About 5-bromo-7-methylbenzo[a]anthracene

5-bromo-7-methylbenzo[a]anthracene (PubChem CID 5051698) has the molecular formula C19H13Br and a molecular weight of 321.22 g/mol. Its IUPAC name is 5-bromo-7-methylbenzo[a]anthracene.

Molecular Properties

Compound Name5-bromo-7-methylbenzo[a]anthracene
PubChem CID5051698
Molecular FormulaC19H13Br
Molecular Weight321.22 g/mol
Exact Mass320.02
IUPAC Name5-bromo-7-methylbenzo[a]anthracene
SMILESCc1c2ccccc2cc2c1cc(Br)c1ccccc12
InChIInChI=1S/C19H13Br/c1-12-14-7-3-2-6-13(14)10-18-15-8-4-5-9-16(15)19(20)11-17(12)18/h2-11H,1H3
InChIKeyMYGCBDBXUBMXLQ-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.22
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methylbenzo[a]anthracene?
The IUPAC name of 5-bromo-7-methylbenzo[a]anthracene (CID 5051698) is 5-bromo-7-methylbenzo[a]anthracene.
What is the SMILES notation for 5-bromo-7-methylbenzo[a]anthracene?
The canonical SMILES for 5-bromo-7-methylbenzo[a]anthracene is Cc1c2ccccc2cc2c1cc(Br)c1ccccc12.
What is the InChIKey of 5-bromo-7-methylbenzo[a]anthracene?
The InChIKey is MYGCBDBXUBMXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br/c1-12-14-7-3-2-6-13(14)10-18-15-8-4-5-9-16(15)19(20)11-17(12)18/h2-11H,1H3.
What are the key properties of 5-bromo-7-methylbenzo[a]anthracene?
5-bromo-7-methylbenzo[a]anthracene has a molecular weight of 321.22 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methylbenzo[a]anthracene is sourced from PubChem (CID 5051698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).