2-chloro-1-spiro[2.3]hexan-2-ylethanone

C8H11ClO — CID 154577562

IUPAC2-chloro-1-spiro[2.3]hexan-2-ylethanone
SMILESO=C(CCl)C1CC12CCC2
InChIInChI=1S/C8H11ClO/c9-5-7(10)6-4-8(6)2-1-3-8/h6H,1-5H2
InChIKeyKZWPCSSTSNRRLV-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.98
Rot. Bonds2

About 2-chloro-1-spiro[2.3]hexan-2-ylethanone

2-chloro-1-spiro[2.3]hexan-2-ylethanone (PubChem CID 154577562) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 2-chloro-1-spiro[2.3]hexan-2-ylethanone.

Molecular Properties

Compound Name2-chloro-1-spiro[2.3]hexan-2-ylethanone
PubChem CID154577562
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name2-chloro-1-spiro[2.3]hexan-2-ylethanone
SMILESO=C(CCl)C1CC12CCC2
InChIInChI=1S/C8H11ClO/c9-5-7(10)6-4-8(6)2-1-3-8/h6H,1-5H2
InChIKeyKZWPCSSTSNRRLV-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 2-chloro-1-spiro[2.3]hexan-2-ylethanone?
The IUPAC name of 2-chloro-1-spiro[2.3]hexan-2-ylethanone (CID 154577562) is 2-chloro-1-spiro[2.3]hexan-2-ylethanone.
What is the SMILES notation for 2-chloro-1-spiro[2.3]hexan-2-ylethanone?
The canonical SMILES for 2-chloro-1-spiro[2.3]hexan-2-ylethanone is O=C(CCl)C1CC12CCC2.
What is the InChIKey of 2-chloro-1-spiro[2.3]hexan-2-ylethanone?
The InChIKey is KZWPCSSTSNRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c9-5-7(10)6-4-8(6)2-1-3-8/h6H,1-5H2.
What are the key properties of 2-chloro-1-spiro[2.3]hexan-2-ylethanone?
2-chloro-1-spiro[2.3]hexan-2-ylethanone 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 2-chloro-1-spiro[2.3]hexan-2-ylethanone is sourced from PubChem (CID 154577562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).