2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H11BrO4 — CID 66868375

IUPAC2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(Br)C(C(=O)O)C=C1
InChIInChI=1S/C10H11BrO4/c1-5-3-4-6(8(12)13)10(2,11)7(5)9(14)15/h3-4,6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPXKDJJYARBFREW-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.81
Rot. Bonds2

About 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 66868375) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID66868375
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(Br)C(C(=O)O)C=C1
InChIInChI=1S/C10H11BrO4/c1-5-3-4-6(8(12)13)10(2,11)7(5)9(14)15/h3-4,6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPXKDJJYARBFREW-UHFFFAOYSA-N
XLogP1.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.81
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 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 66868375) is 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)C(C)(Br)C(C(=O)O)C=C1.
What is the InChIKey of 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is PXKDJJYARBFREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-5-3-4-6(8(12)13)10(2,11)7(5)9(14)15/h3-4,6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 275.10 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 66868375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).