2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid

C9H8Br2O3 — CID 166841013

IUPAC2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(O)c(CBr)c1
InChIInChI=1S/C9H8Br2O3/c10-4-6-1-5(3-8(12)13)2-7(11)9(6)14/h1-2,14H,3-4H2,(H,12,13)
InChIKeyLIHUNLGZXHPYTL-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.68
Rot. Bonds3

About 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid

2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid (PubChem CID 166841013) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
PubChem CID166841013
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(O)c(CBr)c1
InChIInChI=1S/C9H8Br2O3/c10-4-6-1-5(3-8(12)13)2-7(11)9(6)14/h1-2,14H,3-4H2,(H,12,13)
InChIKeyLIHUNLGZXHPYTL-UHFFFAOYSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-(3-amino-5-bromo-4-chlorophenyl)acetic acid
CID 131299171
2-(3-bromo-4-chloro-5-fluorophenyl)acetic acid
CID 83902718
2,4,6-tris(bromomethyl)phenol
CID 155202346
2-(3-amino-4,5-dibromophenyl)acetic acid
CID 171033980
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
2-[3-(bromomethyl)-4-cyano-5-ethylphenyl]acetic acid
CID 131263491
2-(3-bromo-5-chloro-4-methylphenyl)acetic acid
CID 171005978
2-(5-bromo-3-fluoro-2,4-dihydroxyphenyl)acetic acid
CID 84807500
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid
CID 171020640

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid (CID 166841013) is 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid is O=C(O)Cc1cc(Br)c(O)c(CBr)c1.
What is the InChIKey of 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid?
The InChIKey is LIHUNLGZXHPYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c10-4-6-1-5(3-8(12)13)2-7(11)9(6)14/h1-2,14H,3-4H2,(H,12,13).
What are the key properties of 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid?
2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid has a molecular weight of 323.97 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 166841013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).