prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate

C7H9ClO3 — CID 91597791

IUPACprop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate
SMILESC=CCOC(=O)C1CC1(O)Cl
InChIInChI=1S/C7H9ClO3/c1-2-3-11-6(9)5-4-7(5,8)10/h2,5,10H,1,3-4H2
InChIKeyOZHAIUPSXZJMTN-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.66
Rot. Bonds3

About prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate

prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate (PubChem CID 91597791) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate
PubChem CID91597791
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Nameprop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate
SMILESC=CCOC(=O)C1CC1(O)Cl
InChIInChI=1S/C7H9ClO3/c1-2-3-11-6(9)5-4-7(5,8)10/h2,5,10H,1,3-4H2
InChIKeyOZHAIUPSXZJMTN-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate?
The IUPAC name of prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate (CID 91597791) is prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate is C=CCOC(=O)C1CC1(O)Cl.
What is the InChIKey of prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate?
The InChIKey is OZHAIUPSXZJMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-2-3-11-6(9)5-4-7(5,8)10/h2,5,10H,1,3-4H2.
What are the key properties of prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate?
prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate has a molecular weight of 176.60 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate is sourced from PubChem (CID 91597791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).