CID 88582840

C12H8BBr — CID 88582840

IUPAC—
SMILES[B]c1cccc(-c2cccc(Br)c2)c1
InChIInChI=1S/C12H8BBr/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
InChIKeyQYEATPULIWMFBO-UHFFFAOYSA-N
MW242.91 g/mol
LogP2.91
Rot. Bonds1

About CID 88582840

CID 88582840 (PubChem CID 88582840) has the molecular formula C12H8BBr and a molecular weight of 242.91 g/mol.

Molecular Properties

Compound NameCID 88582840
PubChem CID88582840
Molecular FormulaC12H8BBr
Molecular Weight242.91 g/mol
Exact Mass241.99
IUPAC Name—
SMILES[B]c1cccc(-c2cccc(Br)c2)c1
InChIInChI=1S/C12H8BBr/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
InChIKeyQYEATPULIWMFBO-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.91
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88582840?
The IUPAC name of CID 88582840 (CID 88582840) is not available.
What is the SMILES notation for CID 88582840?
The canonical SMILES for CID 88582840 is [B]c1cccc(-c2cccc(Br)c2)c1.
What is the InChIKey of CID 88582840?
The InChIKey is QYEATPULIWMFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BBr/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H.
What are the key properties of CID 88582840?
CID 88582840 has a molecular weight of 242.91 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582840 is sourced from PubChem (CID 88582840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).