1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone

C9H11ClO — CID 89108297

IUPAC1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESCC(=O)C1(Cl)CC2C=CC1C2
InChIInChI=1S/C9H11ClO/c1-6(11)9(10)5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3
InChIKeySXYKADQNBDNWLN-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.15
Rot. Bonds1

About 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone

1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone (PubChem CID 89108297) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone
PubChem CID89108297
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESCC(=O)C1(Cl)CC2C=CC1C2
InChIInChI=1S/C9H11ClO/c1-6(11)9(10)5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3
InChIKeySXYKADQNBDNWLN-UHFFFAOYSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.15
H-Bond Donors ≤ 50
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-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The IUPAC name of 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone (CID 89108297) is 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone.
What is the SMILES notation for 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The canonical SMILES for 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone is CC(=O)C1(Cl)CC2C=CC1C2.
What is the InChIKey of 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The InChIKey is SXYKADQNBDNWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-6(11)9(10)5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3.
What are the key properties of 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone has a molecular weight of 170.64 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-bicyclo[2.2.1]hept-5-enyl)ethanone is sourced from PubChem (CID 89108297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).