CID 88938269

C12H8BBrO — CID 88938269

IUPAC—
SMILES[B]CC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C12H8BBrO/c13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-6H,7H2
InChIKeyMWTRSCCBKYQGLH-UHFFFAOYSA-N
MW258.91 g/mol
LogP3.37
Rot. Bonds2

About CID 88938269

CID 88938269 (PubChem CID 88938269) has the molecular formula C12H8BBrO and a molecular weight of 258.91 g/mol.

Molecular Properties

Compound NameCID 88938269
PubChem CID88938269
Molecular FormulaC12H8BBrO
Molecular Weight258.91 g/mol
Exact Mass257.99
IUPAC Name—
SMILES[B]CC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C12H8BBrO/c13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-6H,7H2
InChIKeyMWTRSCCBKYQGLH-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.91
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 114962080
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Frequently Asked Questions

What is the IUPAC name of CID 88938269?
The IUPAC name of CID 88938269 (CID 88938269) is not available.
What is the SMILES notation for CID 88938269?
The canonical SMILES for CID 88938269 is [B]CC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of CID 88938269?
The InChIKey is MWTRSCCBKYQGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BBrO/c13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-6H,7H2.
What are the key properties of CID 88938269?
CID 88938269 has a molecular weight of 258.91 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88938269 is sourced from PubChem (CID 88938269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).