6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

C8H9BrO3 — CID 150489755

IUPAC6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(Br)C=CC=CC1C(=O)O
InChIInChI=1S/C8H9BrO3/c1-12-8(9)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11)
InChIKeyHVNYZGOOCFIQBH-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.55
Rot. Bonds2

About 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150489755) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150489755
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(Br)C=CC=CC1C(=O)O
InChIInChI=1S/C8H9BrO3/c1-12-8(9)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11)
InChIKeyHVNYZGOOCFIQBH-UHFFFAOYSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 150489755) is 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1(Br)C=CC=CC1C(=O)O.
What is the InChIKey of 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HVNYZGOOCFIQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-12-8(9)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11).
What are the key properties of 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 233.06 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150489755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).