3-(bromomethyl)-2,6-dichlorobenzoic acid

C8H5BrCl2O2 — CID 171020155

IUPAC3-(bromomethyl)-2,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(CBr)c1Cl
InChIInChI=1S/C8H5BrCl2O2/c9-3-4-1-2-5(10)6(7(4)11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyNMBYKUYULPMONK-UHFFFAOYSA-N
MW283.94 g/mol
LogP3.59
Rot. Bonds2

About 3-(bromomethyl)-2,6-dichlorobenzoic acid

3-(bromomethyl)-2,6-dichlorobenzoic acid (PubChem CID 171020155) has the molecular formula C8H5BrCl2O2 and a molecular weight of 283.94 g/mol. Its IUPAC name is 3-(bromomethyl)-2,6-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2,6-dichlorobenzoic acid
PubChem CID171020155
Molecular FormulaC8H5BrCl2O2
Molecular Weight283.94 g/mol
Exact Mass281.88
IUPAC Name3-(bromomethyl)-2,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(CBr)c1Cl
InChIInChI=1S/C8H5BrCl2O2/c9-3-4-1-2-5(10)6(7(4)11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyNMBYKUYULPMONK-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.94
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2,6-dichlorobenzoic acid?
The IUPAC name of 3-(bromomethyl)-2,6-dichlorobenzoic acid (CID 171020155) is 3-(bromomethyl)-2,6-dichlorobenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-2,6-dichlorobenzoic acid?
The canonical SMILES for 3-(bromomethyl)-2,6-dichlorobenzoic acid is O=C(O)c1c(Cl)ccc(CBr)c1Cl.
What is the InChIKey of 3-(bromomethyl)-2,6-dichlorobenzoic acid?
The InChIKey is NMBYKUYULPMONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2O2/c9-3-4-1-2-5(10)6(7(4)11)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 3-(bromomethyl)-2,6-dichlorobenzoic acid?
3-(bromomethyl)-2,6-dichlorobenzoic acid has a molecular weight of 283.94 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,6-dichlorobenzoic acid is sourced from PubChem (CID 171020155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).