2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone

C6H9ClO — CID 93494094

IUPAC2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone
SMILESC[C@H]1C[C@@H]1C(=O)CCl
InChIInChI=1S/C6H9ClO/c1-4-2-5(4)6(8)3-7/h4-5H,2-3H2,1H3/t4-,5-/m0/s1
InChIKeyHVRRRVQDZJXREN-WHFBIAKZSA-N
MW132.59 g/mol
LogP1.45
Rot. Bonds2

About 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone

2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone (PubChem CID 93494094) has the molecular formula C6H9ClO and a molecular weight of 132.59 g/mol. Its IUPAC name is 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone
PubChem CID93494094
Molecular FormulaC6H9ClO
Molecular Weight132.59 g/mol
Exact Mass132.03
IUPAC Name2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone
SMILESC[C@H]1C[C@@H]1C(=O)CCl
InChIInChI=1S/C6H9ClO/c1-4-2-5(4)6(8)3-7/h4-5H,2-3H2,1H3/t4-,5-/m0/s1
InChIKeyHVRRRVQDZJXREN-WHFBIAKZSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 51.45
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-[(1S,2S)-2-methylcyclopropyl]ethanone?
The IUPAC name of 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone (CID 93494094) is 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone?
The canonical SMILES for 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone is C[C@H]1C[C@@H]1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone?
The InChIKey is HVRRRVQDZJXREN-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H9ClO/c1-4-2-5(4)6(8)3-7/h4-5H,2-3H2,1H3/t4-,5-/m0/s1.
What are the key properties of 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone?
2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone has a molecular weight of 132.59 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S,2S)-2-methylcyclopropyl]ethanone is sourced from PubChem (CID 93494094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).