2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid

C9H6BrNO3 — CID 119005976

IUPAC2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid
SMILESN#Cc1cc(O)cc(CC(=O)O)c1Br
InChIInChI=1S/C9H6BrNO3/c10-9-5(3-8(13)14)1-7(12)2-6(9)4-11/h1-2,12H,3H2,(H,13,14)
InChIKeyCXQUEFCHTCAJCG-UHFFFAOYSA-N
MW256.05 g/mol
LogP1.65
Rot. Bonds2

About 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid

2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid (PubChem CID 119005976) has the molecular formula C9H6BrNO3 and a molecular weight of 256.05 g/mol. Its IUPAC name is 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid
PubChem CID119005976
Molecular FormulaC9H6BrNO3
Molecular Weight256.05 g/mol
Exact Mass254.95
IUPAC Name2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid
SMILESN#Cc1cc(O)cc(CC(=O)O)c1Br
InChIInChI=1S/C9H6BrNO3/c10-9-5(3-8(13)14)1-7(12)2-6(9)4-11/h1-2,12H,3H2,(H,13,14)
InChIKeyCXQUEFCHTCAJCG-UHFFFAOYSA-N
XLogP1.65
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843
2-(2-bromo-4-cyano-3-fluorophenyl)acetic acid
CID 118999427
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528
2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
CID 131551947
2-[5-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131551945
2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
CID 171013042
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476
2-(2-bromo-6-chloro-3-cyanophenyl)acetic acid
CID 119021333

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid (CID 119005976) is 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid is N#Cc1cc(O)cc(CC(=O)O)c1Br.
What is the InChIKey of 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid?
The InChIKey is CXQUEFCHTCAJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c10-9-5(3-8(13)14)1-7(12)2-6(9)4-11/h1-2,12H,3H2,(H,13,14).
What are the key properties of 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid?
2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid has a molecular weight of 256.05 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid is sourced from PubChem (CID 119005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).