2,5-dichlorocyclohexane-1,4-dicarboxylic acid

C8H10Cl2O4 — CID 21417361

IUPAC2,5-dichlorocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cl)C(C(=O)O)CC1Cl
InChIInChI=1S/C8H10Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h3-6H,1-2H2,(H,11,12)(H,13,14)
InChIKeyVTRYFEOVAJIDSP-UHFFFAOYSA-N
MW241.07 g/mol
LogP1.40
Rot. Bonds2

About 2,5-dichlorocyclohexane-1,4-dicarboxylic acid

2,5-dichlorocyclohexane-1,4-dicarboxylic acid (PubChem CID 21417361) has the molecular formula C8H10Cl2O4 and a molecular weight of 241.07 g/mol. Its IUPAC name is 2,5-dichlorocyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2,5-dichlorocyclohexane-1,4-dicarboxylic acid
PubChem CID21417361
Molecular FormulaC8H10Cl2O4
Molecular Weight241.07 g/mol
Exact Mass240.00
IUPAC Name2,5-dichlorocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cl)C(C(=O)O)CC1Cl
InChIInChI=1S/C8H10Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h3-6H,1-2H2,(H,11,12)(H,13,14)
InChIKeyVTRYFEOVAJIDSP-UHFFFAOYSA-N
XLogP1.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 51.40
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 2,5-dichlorocyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 2,5-dichlorocyclohexane-1,4-dicarboxylic acid (CID 21417361) is 2,5-dichlorocyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 2,5-dichlorocyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 2,5-dichlorocyclohexane-1,4-dicarboxylic acid is O=C(O)C1CC(Cl)C(C(=O)O)CC1Cl.
What is the InChIKey of 2,5-dichlorocyclohexane-1,4-dicarboxylic acid?
The InChIKey is VTRYFEOVAJIDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h3-6H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 2,5-dichlorocyclohexane-1,4-dicarboxylic acid?
2,5-dichlorocyclohexane-1,4-dicarboxylic acid has a molecular weight of 241.07 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichlorocyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 21417361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).