CID 57202540

C12H8BBr2O2 — CID 57202540

IUPAC—
SMILESBrc1cccc(O[B]Oc2cccc(Br)c2)c1
InChIInChI=1S/C12H8BBr2O2/c14-9-3-1-5-11(7-9)16-13-17-12-6-2-4-10(15)8-12/h1-8H
InChIKeyGFQZEPNOCHHPKE-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.20
Rot. Bonds4

About CID 57202540

CID 57202540 (PubChem CID 57202540) has the molecular formula C12H8BBr2O2 and a molecular weight of 354.81 g/mol.

Molecular Properties

Compound NameCID 57202540
PubChem CID57202540
Molecular FormulaC12H8BBr2O2
Molecular Weight354.81 g/mol
Exact Mass352.90
IUPAC Name—
SMILESBrc1cccc(O[B]Oc2cccc(Br)c2)c1
InChIInChI=1S/C12H8BBr2O2/c14-9-3-1-5-11(7-9)16-13-17-12-6-2-4-10(15)8-12/h1-8H
InChIKeyGFQZEPNOCHHPKE-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3-bromophenyl) dimethyl phosphate
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Frequently Asked Questions

What is the IUPAC name of CID 57202540?
The IUPAC name of CID 57202540 (CID 57202540) is not available.
What is the SMILES notation for CID 57202540?
The canonical SMILES for CID 57202540 is Brc1cccc(O[B]Oc2cccc(Br)c2)c1.
What is the InChIKey of CID 57202540?
The InChIKey is GFQZEPNOCHHPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BBr2O2/c14-9-3-1-5-11(7-9)16-13-17-12-6-2-4-10(15)8-12/h1-8H.
What are the key properties of CID 57202540?
CID 57202540 has a molecular weight of 354.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57202540 is sourced from PubChem (CID 57202540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).