methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate

C9H11ClO3 — CID 101134119

IUPACmethyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(Cl)[C@H]2C(=O)CC[C@]21C
InChIInChI=1S/C9H11ClO3/c1-8-4-3-5(11)6(8)9(8,10)7(12)13-2/h6H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
InChIKeyRTDJKIQVGCXGHL-NBEYISGCSA-N
MW202.64 g/mol
LogP1.14
Rot. Bonds1

About methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 101134119) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID101134119
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Namemethyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(Cl)[C@H]2C(=O)CC[C@]21C
InChIInChI=1S/C9H11ClO3/c1-8-4-3-5(11)6(8)9(8,10)7(12)13-2/h6H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
InChIKeyRTDJKIQVGCXGHL-NBEYISGCSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 101134119) is methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@]1(Cl)[C@H]2C(=O)CC[C@]21C.
What is the InChIKey of methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is RTDJKIQVGCXGHL-NBEYISGCSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-8-4-3-5(11)6(8)9(8,10)7(12)13-2/h6H,3-4H2,1-2H3/t6-,8+,9+/m0/s1.
What are the key properties of methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 101134119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).