1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid

C7H7ClO4 — CID 88684480

IUPAC1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C(Cl)=CC1(C(=O)O)CC1
InChIInChI=1S/C7H7ClO4/c8-4(5(9)10)3-7(1-2-7)6(11)12/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyCKRKFQDAYYJVFO-UHFFFAOYSA-N
MW190.58 g/mol
LogP1.06
Rot. Bonds3

About 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid

1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid (PubChem CID 88684480) has the molecular formula C7H7ClO4 and a molecular weight of 190.58 g/mol. Its IUPAC name is 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid
PubChem CID88684480
Molecular FormulaC7H7ClO4
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C(Cl)=CC1(C(=O)O)CC1
InChIInChI=1S/C7H7ClO4/c8-4(5(9)10)3-7(1-2-7)6(11)12/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyCKRKFQDAYYJVFO-UHFFFAOYSA-N
XLogP1.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid (CID 88684480) is 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid is O=C(O)C(Cl)=CC1(C(=O)O)CC1.
What is the InChIKey of 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid?
The InChIKey is CKRKFQDAYYJVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4/c8-4(5(9)10)3-7(1-2-7)6(11)12/h3H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid?
1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid has a molecular weight of 190.58 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88684480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).