1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H7BrO3 — CID 22007121

IUPAC1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Br)C=CC(O)=CC1
InChIInChI=1S/C7H7BrO3/c8-7(6(10)11)3-1-5(9)2-4-7/h1-3,9H,4H2,(H,10,11)
InChIKeyZJWJVXUJYRYFAD-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.61
Rot. Bonds1

About 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid

1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22007121) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22007121
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Name1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Br)C=CC(O)=CC1
InChIInChI=1S/C7H7BrO3/c8-7(6(10)11)3-1-5(9)2-4-7/h1-3,9H,4H2,(H,10,11)
InChIKeyZJWJVXUJYRYFAD-UHFFFAOYSA-N
XLogP1.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 22007121) is 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(Br)C=CC(O)=CC1.
What is the InChIKey of 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZJWJVXUJYRYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3/c8-7(6(10)11)3-1-5(9)2-4-7/h1-3,9H,4H2,(H,10,11).
What are the key properties of 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 219.03 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22007121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).