2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid

C5H5ClO5 — CID 67749586

IUPAC2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid
SMILESO=C(O)OC1CC1(Cl)C(=O)O
InChIInChI=1S/C5H5ClO5/c6-5(3(7)8)1-2(5)11-4(9)10/h2H,1H2,(H,7,8)(H,9,10)
InChIKeyYJRMQOKFAFATIP-UHFFFAOYSA-N
MW180.54 g/mol
LogP0.52
Rot. Bonds2

About 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid

2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid (PubChem CID 67749586) has the molecular formula C5H5ClO5 and a molecular weight of 180.54 g/mol. Its IUPAC name is 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid
PubChem CID67749586
Molecular FormulaC5H5ClO5
Molecular Weight180.54 g/mol
Exact Mass179.98
IUPAC Name2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid
SMILESO=C(O)OC1CC1(Cl)C(=O)O
InChIInChI=1S/C5H5ClO5/c6-5(3(7)8)1-2(5)11-4(9)10/h2H,1H2,(H,7,8)(H,9,10)
InChIKeyYJRMQOKFAFATIP-UHFFFAOYSA-N
XLogP0.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid?
The IUPAC name of 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid (CID 67749586) is 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid?
The canonical SMILES for 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid is O=C(O)OC1CC1(Cl)C(=O)O.
What is the InChIKey of 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid?
The InChIKey is YJRMQOKFAFATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO5/c6-5(3(7)8)1-2(5)11-4(9)10/h2H,1H2,(H,7,8)(H,9,10).
What are the key properties of 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid?
2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid has a molecular weight of 180.54 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 67749586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).