CID 156868368

C6H4BBrO — CID 156868368

IUPAC—
SMILES[B]c1ccc(Br)cc1O
InChIInChI=1S/C6H4BBrO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H
InChIKeyCLGPEFUMQMVQNR-UHFFFAOYSA-N
MW182.81 g/mol
LogP0.95
Rot. Bonds

About CID 156868368

CID 156868368 (PubChem CID 156868368) has the molecular formula C6H4BBrO and a molecular weight of 182.81 g/mol.

Molecular Properties

Compound NameCID 156868368
PubChem CID156868368
Molecular FormulaC6H4BBrO
Molecular Weight182.81 g/mol
Exact Mass181.95
IUPAC Name—
SMILES[B]c1ccc(Br)cc1O
InChIInChI=1S/C6H4BBrO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H
InChIKeyCLGPEFUMQMVQNR-UHFFFAOYSA-N
XLogP0.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.81
LogP ≤ 50.95
H-Bond Donors ≤ 51
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 23471173
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CID 143907828
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2-(4-bromo-2-hydroxyphenyl)-2-oxoacetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 156868368?
The IUPAC name of CID 156868368 (CID 156868368) is not available.
What is the SMILES notation for CID 156868368?
The canonical SMILES for CID 156868368 is [B]c1ccc(Br)cc1O.
What is the InChIKey of CID 156868368?
The InChIKey is CLGPEFUMQMVQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H.
What are the key properties of CID 156868368?
CID 156868368 has a molecular weight of 182.81 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156868368 is sourced from PubChem (CID 156868368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).