6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H8Br2O4 — CID 57350758

IUPAC6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(O)C(Br)=CC(Br)=CC1C(=O)O
InChIInChI=1S/C9H8Br2O4/c1-4(12)9(15)6(8(13)14)2-5(10)3-7(9)11/h2-3,6,15H,1H3,(H,13,14)
InChIKeyUDRCIBDLAHTLCS-UHFFFAOYSA-N
MW339.97 g/mol
LogP1.58
Rot. Bonds2

About 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 57350758) has the molecular formula C9H8Br2O4 and a molecular weight of 339.97 g/mol. Its IUPAC name is 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID57350758
Molecular FormulaC9H8Br2O4
Molecular Weight339.97 g/mol
Exact Mass337.88
IUPAC Name6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(O)C(Br)=CC(Br)=CC1C(=O)O
InChIInChI=1S/C9H8Br2O4/c1-4(12)9(15)6(8(13)14)2-5(10)3-7(9)11/h2-3,6,15H,1H3,(H,13,14)
InChIKeyUDRCIBDLAHTLCS-UHFFFAOYSA-N
XLogP1.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.97
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 57350758) is 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CC(=O)C1(O)C(Br)=CC(Br)=CC1C(=O)O.
What is the InChIKey of 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UDRCIBDLAHTLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O4/c1-4(12)9(15)6(8(13)14)2-5(10)3-7(9)11/h2-3,6,15H,1H3,(H,13,14).
What are the key properties of 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 339.97 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 57350758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).