CID 89410212

C10H8BBrO — CID 89410212

IUPAC—
SMILES[B]C1CCc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H8BBrO/c11-9-4-1-6-5-7(12)2-3-8(6)10(9)13/h2-3,5,9H,1,4H2
InChIKeyUDVLLQHVUVEZNP-UHFFFAOYSA-N
MW234.89 g/mol
LogP2.54
Rot. Bonds

About CID 89410212

CID 89410212 (PubChem CID 89410212) has the molecular formula C10H8BBrO and a molecular weight of 234.89 g/mol.

Molecular Properties

Compound NameCID 89410212
PubChem CID89410212
Molecular FormulaC10H8BBrO
Molecular Weight234.89 g/mol
Exact Mass233.99
IUPAC Name—
SMILES[B]C1CCc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H8BBrO/c11-9-4-1-6-5-7(12)2-3-8(6)10(9)13/h2-3,5,9H,1,4H2
InChIKeyUDVLLQHVUVEZNP-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.89
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 89410212?
The IUPAC name of CID 89410212 (CID 89410212) is not available.
What is the SMILES notation for CID 89410212?
The canonical SMILES for CID 89410212 is [B]C1CCc2cc(Br)ccc2C1=O.
What is the InChIKey of CID 89410212?
The InChIKey is UDVLLQHVUVEZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BBrO/c11-9-4-1-6-5-7(12)2-3-8(6)10(9)13/h2-3,5,9H,1,4H2.
What are the key properties of CID 89410212?
CID 89410212 has a molecular weight of 234.89 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89410212 is sourced from PubChem (CID 89410212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).