CID 89180672

C11H7BBrFO2 — CID 89180672

IUPAC—
SMILES[B]C(C)c1oc2cccc(F)c2c(=O)c1Br
InChIInChI=1S/C11H7BBrFO2/c1-5(12)11-9(13)10(15)8-6(14)3-2-4-7(8)16-11/h2-5H,1H3
InChIKeyXXYDPPSBWSQFPJ-UHFFFAOYSA-N
MW280.89 g/mol
LogP2.92
Rot. Bonds1

About CID 89180672

CID 89180672 (PubChem CID 89180672) has the molecular formula C11H7BBrFO2 and a molecular weight of 280.89 g/mol.

Molecular Properties

Compound NameCID 89180672
PubChem CID89180672
Molecular FormulaC11H7BBrFO2
Molecular Weight280.89 g/mol
Exact Mass279.97
IUPAC Name—
SMILES[B]C(C)c1oc2cccc(F)c2c(=O)c1Br
InChIInChI=1S/C11H7BBrFO2/c1-5(12)11-9(13)10(15)8-6(14)3-2-4-7(8)16-11/h2-5H,1H3
InChIKeyXXYDPPSBWSQFPJ-UHFFFAOYSA-N
XLogP2.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.89
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89180672?
The IUPAC name of CID 89180672 (CID 89180672) is not available.
What is the SMILES notation for CID 89180672?
The canonical SMILES for CID 89180672 is [B]C(C)c1oc2cccc(F)c2c(=O)c1Br.
What is the InChIKey of CID 89180672?
The InChIKey is XXYDPPSBWSQFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BBrFO2/c1-5(12)11-9(13)10(15)8-6(14)3-2-4-7(8)16-11/h2-5H,1H3.
What are the key properties of CID 89180672?
CID 89180672 has a molecular weight of 280.89 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89180672 is sourced from PubChem (CID 89180672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).