1-chloro-3-methylidenecyclobutane-1-carboxylic acid

C6H7ClO2 — CID 67146328

IUPAC1-chloro-3-methylidenecyclobutane-1-carboxylic acid
SMILESC=C1CC(Cl)(C(=O)O)C1
InChIInChI=1S/C6H7ClO2/c1-4-2-6(7,3-4)5(8)9/h1-3H2,(H,8,9)
InChIKeyDYVBCVCGBLNXFO-UHFFFAOYSA-N
MW146.57 g/mol
LogP1.40
Rot. Bonds1

About 1-chloro-3-methylidenecyclobutane-1-carboxylic acid

1-chloro-3-methylidenecyclobutane-1-carboxylic acid (PubChem CID 67146328) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is 1-chloro-3-methylidenecyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-3-methylidenecyclobutane-1-carboxylic acid
PubChem CID67146328
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name1-chloro-3-methylidenecyclobutane-1-carboxylic acid
SMILESC=C1CC(Cl)(C(=O)O)C1
InChIInChI=1S/C6H7ClO2/c1-4-2-6(7,3-4)5(8)9/h1-3H2,(H,8,9)
InChIKeyDYVBCVCGBLNXFO-UHFFFAOYSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-chloro-3-methylidenecyclobutane-1-carboxylic acid?
The IUPAC name of 1-chloro-3-methylidenecyclobutane-1-carboxylic acid (CID 67146328) is 1-chloro-3-methylidenecyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-3-methylidenecyclobutane-1-carboxylic acid?
The canonical SMILES for 1-chloro-3-methylidenecyclobutane-1-carboxylic acid is C=C1CC(Cl)(C(=O)O)C1.
What is the InChIKey of 1-chloro-3-methylidenecyclobutane-1-carboxylic acid?
The InChIKey is DYVBCVCGBLNXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c1-4-2-6(7,3-4)5(8)9/h1-3H2,(H,8,9).
What are the key properties of 1-chloro-3-methylidenecyclobutane-1-carboxylic acid?
1-chloro-3-methylidenecyclobutane-1-carboxylic acid has a molecular weight of 146.57 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylidenecyclobutane-1-carboxylic acid is sourced from PubChem (CID 67146328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).