1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone

C8H11ClO — CID 154577230

IUPAC1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone
SMILESO=C(CCl)C12CCCC1C2
InChIInChI=1S/C8H11ClO/c9-5-7(10)8-3-1-2-6(8)4-8/h6H,1-5H2
InChIKeyZSZMKHRNJSNUAX-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.98
Rot. Bonds2

About 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone

1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone (PubChem CID 154577230) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone
PubChem CID154577230
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone
SMILESO=C(CCl)C12CCCC1C2
InChIInChI=1S/C8H11ClO/c9-5-7(10)8-3-1-2-6(8)4-8/h6H,1-5H2
InChIKeyZSZMKHRNJSNUAX-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone?
The IUPAC name of 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone (CID 154577230) is 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone.
What is the SMILES notation for 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone?
The canonical SMILES for 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone is O=C(CCl)C12CCCC1C2.
What is the InChIKey of 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone?
The InChIKey is ZSZMKHRNJSNUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c9-5-7(10)8-3-1-2-6(8)4-8/h6H,1-5H2.
What are the key properties of 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone?
1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone has a molecular weight of 158.63 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[3.1.0]hexanyl)-2-chloroethanone is sourced from PubChem (CID 154577230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).