cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid

C6H6Cl2O4 — CID 130618268

IUPACcis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)[C@]1(Cl)CC[C@]1(Cl)C(=O)O
InChIInChI=1S/C6H6Cl2O4/c7-5(3(9)10)1-2-6(5,8)4(11)12/h1-2H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyNEQINKYOJBFOKP-OLQVQODUSA-N
MW213.02 g/mol
LogP0.90
Rot. Bonds2

About cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid

cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid (PubChem CID 130618268) has the molecular formula C6H6Cl2O4 and a molecular weight of 213.02 g/mol. Its IUPAC name is cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid
PubChem CID130618268
Molecular FormulaC6H6Cl2O4
Molecular Weight213.02 g/mol
Exact Mass211.96
IUPAC Namecis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)[C@]1(Cl)CC[C@]1(Cl)C(=O)O
InChIInChI=1S/C6H6Cl2O4/c7-5(3(9)10)1-2-6(5,8)4(11)12/h1-2H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyNEQINKYOJBFOKP-OLQVQODUSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.02
LogP ≤ 50.90
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

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4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
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1-iodocyclobutane-1-carboxylic acid
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(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
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azane;cyclobutane-1,1-dicarboxylic acid;methane;platinum
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1-aminocyclobutane-1-carboxylic acid;1-aminocyclopropane-1-carboxylic acid
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CID 150771688

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid?
The IUPAC name of cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid (CID 130618268) is cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid is O=C(O)[C@]1(Cl)CC[C@]1(Cl)C(=O)O.
What is the InChIKey of cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid?
The InChIKey is NEQINKYOJBFOKP-OLQVQODUSA-N. The full InChI is InChI=1S/C6H6Cl2O4/c7-5(3(9)10)1-2-6(5,8)4(11)12/h1-2H2,(H,9,10)(H,11,12)/t5-,6+.
What are the key properties of cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid?
cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid has a molecular weight of 213.02 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 130618268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).