4-bromopyrene

C16H9Br — CID 3014036

IUPAC4-bromopyrene
SMILESBrc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C16H9Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChIKeyQMHTZTOPYZKQLC-UHFFFAOYSA-N
MW281.15 g/mol
LogP5.35
Rot. Bonds

About 4-bromopyrene

4-bromopyrene (PubChem CID 3014036) has the molecular formula C16H9Br and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-bromopyrene.

Molecular Properties

Compound Name4-bromopyrene
PubChem CID3014036
Molecular FormulaC16H9Br
Molecular Weight281.15 g/mol
Exact Mass279.99
IUPAC Name4-bromopyrene
SMILESBrc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C16H9Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChIKeyQMHTZTOPYZKQLC-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.15
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromopyrene?
The IUPAC name of 4-bromopyrene (CID 3014036) is 4-bromopyrene.
What is the SMILES notation for 4-bromopyrene?
The canonical SMILES for 4-bromopyrene is Brc1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-bromopyrene?
The InChIKey is QMHTZTOPYZKQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H.
What are the key properties of 4-bromopyrene?
4-bromopyrene has a molecular weight of 281.15 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyrene is sourced from PubChem (CID 3014036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).