(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate

C9H11ClO2 — CID 66903254

IUPAC(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
SMILESCC(=O)OC1C2C=CC(C2)C1Cl
InChIInChI=1S/C9H11ClO2/c1-5(11)12-9-7-3-2-6(4-7)8(9)10/h2-3,6-9H,4H2,1H3
InChIKeyOXKRGAIGUIAZGJ-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.73
Rot. Bonds1

About (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate

(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate (PubChem CID 66903254) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate.

Molecular Properties

Compound Name(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
PubChem CID66903254
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
SMILESCC(=O)OC1C2C=CC(C2)C1Cl
InChIInChI=1S/C9H11ClO2/c1-5(11)12-9-7-3-2-6(4-7)8(9)10/h2-3,6-9H,4H2,1H3
InChIKeyOXKRGAIGUIAZGJ-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The IUPAC name of (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate (CID 66903254) is (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate.
What is the SMILES notation for (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The canonical SMILES for (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate is CC(=O)OC1C2C=CC(C2)C1Cl.
What is the InChIKey of (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The InChIKey is OXKRGAIGUIAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-5(11)12-9-7-3-2-6(4-7)8(9)10/h2-3,6-9H,4H2,1H3.
What are the key properties of (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate?
(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate has a molecular weight of 186.64 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate is sourced from PubChem (CID 66903254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).