(1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C13H11ClO3 — CID 70178150

IUPAC(1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CCC(=O)[C@@]21c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO3/c14-8-3-1-7(2-4-8)13-9(5-6-10(13)15)11(13)12(16)17/h1-4,9,11H,5-6H2,(H,16,17)/t9-,11-,13-/m1/s1
InChIKeyODUYXPJUVAWWFK-IRUJWGPZSA-N
MW250.68 g/mol
LogP2.27
Rot. Bonds2

About (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 70178150) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID70178150
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name(1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CCC(=O)[C@@]21c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO3/c14-8-3-1-7(2-4-8)13-9(5-6-10(13)15)11(13)12(16)17/h1-4,9,11H,5-6H2,(H,16,17)/t9-,11-,13-/m1/s1
InChIKeyODUYXPJUVAWWFK-IRUJWGPZSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 70178150) is (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)[C@H]1[C@H]2CCC(=O)[C@@]21c1ccc(Cl)cc1.
What is the InChIKey of (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is ODUYXPJUVAWWFK-IRUJWGPZSA-N. The full InChI is InChI=1S/C13H11ClO3/c14-8-3-1-7(2-4-8)13-9(5-6-10(13)15)11(13)12(16)17/h1-4,9,11H,5-6H2,(H,16,17)/t9-,11-,13-/m1/s1.
What are the key properties of (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 250.68 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 70178150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).