5-bromo-2-(carboxymethyl)benzoic acid

C9H7BrO4 — CID 10634987

IUPAC5-bromo-2-(carboxymethyl)benzoic acid
SMILESO=C(O)Cc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H7BrO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
InChIKeyVFYONOBJKYTLNC-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.77
Rot. Bonds3

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

5-bromo-2-(carboxymethyl)benzoic acid (PubChem CID 10634987) has the molecular formula C9H7BrO4 and a molecular weight of 259.05 g/mol. Its IUPAC name is 5-bromo-2-(carboxymethyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(carboxymethyl)benzoic acid
PubChem CID10634987
Molecular FormulaC9H7BrO4
Molecular Weight259.05 g/mol
Exact Mass257.95
IUPAC Name5-bromo-2-(carboxymethyl)benzoic acid
SMILESO=C(O)Cc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H7BrO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
InChIKeyVFYONOBJKYTLNC-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

2-[4-bromo-2-(dimethylcarbamoyl)phenyl]acetic acid
CID 69249944
2-(carboxymethyl)-5-sulfanylbenzoic acid
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5-bromo-2-(methanesulfonamidomethyl)benzoic acid
CID 174580484
5-bromo-2-(phenylmethoxymethyl)benzoic acid
CID 102538116
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
CID 91874414
5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
CID 144689894
CID 144689894
5-bromo-2-(2-bromoacetyl)benzoic acid
CID 91882524
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(carboxymethyl)benzoic acid?
The IUPAC name of 5-bromo-2-(carboxymethyl)benzoic acid (CID 10634987) is 5-bromo-2-(carboxymethyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(carboxymethyl)benzoic acid?
The canonical SMILES for 5-bromo-2-(carboxymethyl)benzoic acid is O=C(O)Cc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(carboxymethyl)benzoic acid?
The InChIKey is VFYONOBJKYTLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14).
What are the key properties of 5-bromo-2-(carboxymethyl)benzoic acid?
5-bromo-2-(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 5-bromo-2-(carboxymethyl)benzoic acid is sourced from PubChem (CID 10634987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).