6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H9BrO4 — CID 21115277

IUPAC6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(O)C=CC(Br)=CC1C(=O)O
InChIInChI=1S/C9H9BrO4/c1-5(11)9(14)3-2-6(10)4-7(9)8(12)13/h2-4,7,14H,1H3,(H,12,13)
InChIKeyNTFFFKPIUNQZDW-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.86
Rot. Bonds2

About 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21115277) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21115277
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(O)C=CC(Br)=CC1C(=O)O
InChIInChI=1S/C9H9BrO4/c1-5(11)9(14)3-2-6(10)4-7(9)8(12)13/h2-4,7,14H,1H3,(H,12,13)
InChIKeyNTFFFKPIUNQZDW-UHFFFAOYSA-N
XLogP0.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 21115277) is 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CC(=O)C1(O)C=CC(Br)=CC1C(=O)O.
What is the InChIKey of 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NTFFFKPIUNQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-5(11)9(14)3-2-6(10)4-7(9)8(12)13/h2-4,7,14H,1H3,(H,12,13).
What are the key properties of 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 261.07 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).