6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane

C13H15ClO — CID 130921024

IUPAC6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane
SMILESClC(Cc1ccccc1)C1C2COCC21
InChIInChI=1S/C13H15ClO/c14-12(6-9-4-2-1-3-5-9)13-10-7-15-8-11(10)13/h1-5,10-13H,6-8H2
InChIKeyDZJARYGKNQZOSM-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.73
Rot. Bonds3

About 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane

6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane (PubChem CID 130921024) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane
PubChem CID130921024
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane
SMILESClC(Cc1ccccc1)C1C2COCC21
InChIInChI=1S/C13H15ClO/c14-12(6-9-4-2-1-3-5-9)13-10-7-15-8-11(10)13/h1-5,10-13H,6-8H2
InChIKeyDZJARYGKNQZOSM-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-chloro-2-phenylethyl)cycloheptane
CID 63542336
(1R)-1-(oxetan-3-yl)-2-phenylethanamine
CID 162341038
(2R)-2-(benzylamino)-2-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]acetonitrile
CID 124674166
3-(1-chloro-2-phenylethyl)-2-methyloxolane
CID 79762751
(1S)-1-chloro-2-phenylethanethiol
CID 124584825
(2S)-2-[(2R)-1-phenylpropan-2-yl]oxirane
CID 10487206
1-[(2S)-oxiran-2-yl]-2-phenylethanol
CID 54466399
(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
CID 23382360
4-(1-phenylpropan-2-ylamino)oxolan-3-ol
CID 63011937
N,1-dichloro-2-phenylethanamine
CID 87755086
1-chloro-2-phenylethanol;hydrochloride
CID 174648603
[(2R)-2-chloro-2-[(1S)-1-chloro-2-phenylethoxy]ethyl]benzene
CID 98043941

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane?
The IUPAC name of 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane (CID 130921024) is 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane?
The canonical SMILES for 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane is ClC(Cc1ccccc1)C1C2COCC21.
What is the InChIKey of 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane?
The InChIKey is DZJARYGKNQZOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c14-12(6-9-4-2-1-3-5-9)13-10-7-15-8-11(10)13/h1-5,10-13H,6-8H2.
What are the key properties of 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane?
6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane has a molecular weight of 222.72 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 130921024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).