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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Related Compounds

(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
CID 57197517
(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid
CID 92801240
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
(1R)-2-fluorocyclopropane-1-carboxylic acid
CID 126485045
trans-(1R,2R)-cyclopentane-1,2,3,4-tetracarboxylic acid
CID 54441949
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426

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).