2-bromo-5-(dihydroxymethyl)benzoic acid

C8H7BrO4 — CID 91427555

IUPAC2-bromo-5-(dihydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(C(O)O)ccc1Br
InChIInChI=1S/C8H7BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7,10-11H,(H,12,13)
InChIKeyGRUCLCKZHLXOQA-UHFFFAOYSA-N
MW247.04 g/mol
LogP1.13
Rot. Bonds2

About 2-bromo-5-(dihydroxymethyl)benzoic acid

2-bromo-5-(dihydroxymethyl)benzoic acid (PubChem CID 91427555) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is 2-bromo-5-(dihydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(dihydroxymethyl)benzoic acid
PubChem CID91427555
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Name2-bromo-5-(dihydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(C(O)O)ccc1Br
InChIInChI=1S/C8H7BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7,10-11H,(H,12,13)
InChIKeyGRUCLCKZHLXOQA-UHFFFAOYSA-N
XLogP1.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-bromo-5-(hydroxymethyl)benzoic acid
CID 58334636
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
CID 97049467
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
CID 115296327
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117222092

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(dihydroxymethyl)benzoic acid?
The IUPAC name of 2-bromo-5-(dihydroxymethyl)benzoic acid (CID 91427555) is 2-bromo-5-(dihydroxymethyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(dihydroxymethyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(dihydroxymethyl)benzoic acid is O=C(O)c1cc(C(O)O)ccc1Br.
What is the InChIKey of 2-bromo-5-(dihydroxymethyl)benzoic acid?
The InChIKey is GRUCLCKZHLXOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7,10-11H,(H,12,13).
What are the key properties of 2-bromo-5-(dihydroxymethyl)benzoic acid?
2-bromo-5-(dihydroxymethyl)benzoic acid has a molecular weight of 247.04 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(dihydroxymethyl)benzoic acid is sourced from PubChem (CID 91427555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).