2,6-dibromoheptanedioic acid

C7H10Br2O4 — CID 16637483

IUPAC2,6-dibromoheptanedioic acid
SMILESO=C(O)C(Br)CCCC(Br)C(=O)O
InChIInChI=1S/C7H10Br2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyWWSMPYQYCLMOST-UHFFFAOYSA-N
MW317.96 g/mol
LogP1.85
Rot. Bonds6

About 2,6-dibromoheptanedioic acid

2,6-dibromoheptanedioic acid (PubChem CID 16637483) has the molecular formula C7H10Br2O4 and a molecular weight of 317.96 g/mol. Its IUPAC name is 2,6-dibromoheptanedioic acid.

Molecular Properties

Compound Name2,6-dibromoheptanedioic acid
PubChem CID16637483
Molecular FormulaC7H10Br2O4
Molecular Weight317.96 g/mol
Exact Mass315.89
IUPAC Name2,6-dibromoheptanedioic acid
SMILESO=C(O)C(Br)CCCC(Br)C(=O)O
InChIInChI=1S/C7H10Br2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyWWSMPYQYCLMOST-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.96
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dibromoheptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromoheptanedioic acid?
The IUPAC name of 2,6-dibromoheptanedioic acid (CID 16637483) is 2,6-dibromoheptanedioic acid.
What is the SMILES notation for 2,6-dibromoheptanedioic acid?
The canonical SMILES for 2,6-dibromoheptanedioic acid is O=C(O)C(Br)CCCC(Br)C(=O)O.
What is the InChIKey of 2,6-dibromoheptanedioic acid?
The InChIKey is WWSMPYQYCLMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Br2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2,6-dibromoheptanedioic acid?
2,6-dibromoheptanedioic acid has a molecular weight of 317.96 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromoheptanedioic acid is sourced from PubChem (CID 16637483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).