6-bromobenzo[a]pyrene

C20H11Br — CID 30545

IUPAC6-bromobenzo[a]pyrene
SMILESBrc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C20H11Br/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
InChIKeyMJSYSGSEEADMTK-UHFFFAOYSA-N
MW331.21 g/mol
LogP6.50
Rot. Bonds

About 6-bromobenzo[a]pyrene

6-bromobenzo[a]pyrene (PubChem CID 30545) has the molecular formula C20H11Br and a molecular weight of 331.21 g/mol. Its IUPAC name is 6-bromobenzo[a]pyrene.

Molecular Properties

Compound Name6-bromobenzo[a]pyrene
PubChem CID30545
Molecular FormulaC20H11Br
Molecular Weight331.21 g/mol
Exact Mass330.00
IUPAC Name6-bromobenzo[a]pyrene
SMILESBrc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C20H11Br/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
InChIKeyMJSYSGSEEADMTK-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.21
LogP ≤ 56.50
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 6-bromobenzo[a]pyrene?
The IUPAC name of 6-bromobenzo[a]pyrene (CID 30545) is 6-bromobenzo[a]pyrene.
What is the SMILES notation for 6-bromobenzo[a]pyrene?
The canonical SMILES for 6-bromobenzo[a]pyrene is Brc1c2ccccc2c2ccc3cccc4ccc1c2c43.
What is the InChIKey of 6-bromobenzo[a]pyrene?
The InChIKey is MJSYSGSEEADMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H.
What are the key properties of 6-bromobenzo[a]pyrene?
6-bromobenzo[a]pyrene has a molecular weight of 331.21 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromobenzo[a]pyrene is sourced from PubChem (CID 30545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).