4-bromo-3-(carboxymethyl)benzoic acid

C9H7BrO4 — CID 91882195

IUPAC4-bromo-3-(carboxymethyl)benzoic acid
SMILESO=C(O)Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H7BrO4/c10-7-2-1-5(9(13)14)3-6(7)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyHZOSKXBQBOJGET-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.77
Rot. Bonds3

About 4-bromo-3-(carboxymethyl)benzoic acid

4-bromo-3-(carboxymethyl)benzoic acid (PubChem CID 91882195) has the molecular formula C9H7BrO4 and a molecular weight of 259.05 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethyl)benzoic acid
PubChem CID91882195
Molecular FormulaC9H7BrO4
Molecular Weight259.05 g/mol
Exact Mass257.95
IUPAC Name4-bromo-3-(carboxymethyl)benzoic acid
SMILESO=C(O)Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H7BrO4/c10-7-2-1-5(9(13)14)3-6(7)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyHZOSKXBQBOJGET-UHFFFAOYSA-N
XLogP1.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
CID 91877326
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
CID 54030016
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
4-bromo-3-(trifluoromethoxymethyl)benzoic acid
CID 174686095
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
2-bromo-5-carboxyphenolate
CID 54741926

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethyl)benzoic acid?
The IUPAC name of 4-bromo-3-(carboxymethyl)benzoic acid (CID 91882195) is 4-bromo-3-(carboxymethyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(carboxymethyl)benzoic acid is O=C(O)Cc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(carboxymethyl)benzoic acid?
The InChIKey is HZOSKXBQBOJGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c10-7-2-1-5(9(13)14)3-6(7)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14).
What are the key properties of 4-bromo-3-(carboxymethyl)benzoic acid?
4-bromo-3-(carboxymethyl)benzoic acid has a molecular weight of 259.05 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethyl)benzoic acid is sourced from PubChem (CID 91882195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).