CID 89115348

C16H12BBrO2 — CID 89115348

IUPAC—
SMILES[B]CC(=O)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C16H12BBrO2/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-8H,9-10H2
InChIKeyABSCZGRVPRXEGH-UHFFFAOYSA-N
MW326.99 g/mol
LogP3.70
Rot. Bonds5

About CID 89115348

CID 89115348 (PubChem CID 89115348) has the molecular formula C16H12BBrO2 and a molecular weight of 326.99 g/mol.

Molecular Properties

Compound NameCID 89115348
PubChem CID89115348
Molecular FormulaC16H12BBrO2
Molecular Weight326.99 g/mol
Exact Mass326.01
IUPAC Name—
SMILES[B]CC(=O)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C16H12BBrO2/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-8H,9-10H2
InChIKeyABSCZGRVPRXEGH-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.99
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89115348?
The IUPAC name of CID 89115348 (CID 89115348) is not available.
What is the SMILES notation for CID 89115348?
The canonical SMILES for CID 89115348 is [B]CC(=O)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1.
What is the InChIKey of CID 89115348?
The InChIKey is ABSCZGRVPRXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BBrO2/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-8H,9-10H2.
What are the key properties of CID 89115348?
CID 89115348 has a molecular weight of 326.99 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89115348 is sourced from PubChem (CID 89115348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).