5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid

C10H10Br2O4 — CID 23209403

IUPAC5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid
SMILESCC1(Br)C(C(=O)O)=CC=C(C(=O)O)C1(C)Br
InChIInChI=1S/C10H10Br2O4/c1-9(11)5(7(13)14)3-4-6(8(15)16)10(9,2)12/h3-4H,1-2H3,(H,13,14)(H,15,16)
InChIKeyDECALQKGHVUOCV-UHFFFAOYSA-N
MW353.99 g/mol
LogP2.33
Rot. Bonds2

About 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid

5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid (PubChem CID 23209403) has the molecular formula C10H10Br2O4 and a molecular weight of 353.99 g/mol. Its IUPAC name is 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid
PubChem CID23209403
Molecular FormulaC10H10Br2O4
Molecular Weight353.99 g/mol
Exact Mass351.89
IUPAC Name5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid
SMILESCC1(Br)C(C(=O)O)=CC=C(C(=O)O)C1(C)Br
InChIInChI=1S/C10H10Br2O4/c1-9(11)5(7(13)14)3-4-6(8(15)16)10(9,2)12/h3-4H,1-2H3,(H,13,14)(H,15,16)
InChIKeyDECALQKGHVUOCV-UHFFFAOYSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.99
LogP ≤ 52.33
H-Bond Donors ≤ 52
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 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
The IUPAC name of 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid (CID 23209403) is 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
The canonical SMILES for 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid is CC1(Br)C(C(=O)O)=CC=C(C(=O)O)C1(C)Br.
What is the InChIKey of 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
The InChIKey is DECALQKGHVUOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O4/c1-9(11)5(7(13)14)3-4-6(8(15)16)10(9,2)12/h3-4H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid has a molecular weight of 353.99 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 23209403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).