1-[5-(chloromethyl)oxolan-2-yl]ethanone

C7H11ClO2 — CID 158285804

IUPAC1-[5-(chloromethyl)oxolan-2-yl]ethanone
SMILESCC(=O)C1CCC(CCl)O1
InChIInChI=1S/C7H11ClO2/c1-5(9)7-3-2-6(4-8)10-7/h6-7H,2-4H2,1H3
InChIKeyGKTOVGPEVVFSOX-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.36
Rot. Bonds2

About 1-[5-(chloromethyl)oxolan-2-yl]ethanone

1-[5-(chloromethyl)oxolan-2-yl]ethanone (PubChem CID 158285804) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is 1-[5-(chloromethyl)oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(chloromethyl)oxolan-2-yl]ethanone
PubChem CID158285804
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name1-[5-(chloromethyl)oxolan-2-yl]ethanone
SMILESCC(=O)C1CCC(CCl)O1
InChIInChI=1S/C7H11ClO2/c1-5(9)7-3-2-6(4-8)10-7/h6-7H,2-4H2,1H3
InChIKeyGKTOVGPEVVFSOX-UHFFFAOYSA-N
XLogP1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-acetyloxolan-2-yl)ethanone
CID 123648295
1-[5-(2-methoxyethoxymethyl)oxolan-2-yl]ethanone
CID 159269856
methyl (2S)-5-(hydroxymethyl)oxolane-2-carboxylate
CID 143037549
5-(sulfanylmethyl)oxolane-2-carboxylic acid
CID 62298704
(2R,5R)-5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide
CID 97050721
2-(chloromethyl)oxirane;dihydroxy(oxo)silane
CID 88521113
ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate
CID 15425786
N-[(2S,3R,6S)-2-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 131207372
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
(2R)-5-prop-2-ynyloxolane-2-carboxylic acid
CID 175215996
5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid
CID 103266114

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)oxolan-2-yl]ethanone?
The IUPAC name of 1-[5-(chloromethyl)oxolan-2-yl]ethanone (CID 158285804) is 1-[5-(chloromethyl)oxolan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(chloromethyl)oxolan-2-yl]ethanone?
The canonical SMILES for 1-[5-(chloromethyl)oxolan-2-yl]ethanone is CC(=O)C1CCC(CCl)O1.
What is the InChIKey of 1-[5-(chloromethyl)oxolan-2-yl]ethanone?
The InChIKey is GKTOVGPEVVFSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-5(9)7-3-2-6(4-8)10-7/h6-7H,2-4H2,1H3.
What are the key properties of 1-[5-(chloromethyl)oxolan-2-yl]ethanone?
1-[5-(chloromethyl)oxolan-2-yl]ethanone has a molecular weight of 162.62 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)oxolan-2-yl]ethanone is sourced from PubChem (CID 158285804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).