methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate

C8H9ClO3 — CID 101134105

IUPACmethyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@]1(Cl)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C8H9ClO3/c1-12-7(11)8(9)4-2-3-5(10)6(4)8/h4,6H,2-3H2,1H3/t4-,6-,8-/m0/s1
InChIKeyFJNNGUAROFIPEB-WSDOSGOUSA-N
MW188.61 g/mol
LogP0.75
Rot. Bonds1

About methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 101134105) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID101134105
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Namemethyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@]1(Cl)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C8H9ClO3/c1-12-7(11)8(9)4-2-3-5(10)6(4)8/h4,6H,2-3H2,1H3/t4-,6-,8-/m0/s1
InChIKeyFJNNGUAROFIPEB-WSDOSGOUSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one
CID 124748765
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
CID 11127492
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
CID 102089438
methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134119
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate
CID 14292525
dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
CID 98556550
(1R,5R,6S)-6-fluoro-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 130756032

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 101134105) is methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@@]1(Cl)[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is FJNNGUAROFIPEB-WSDOSGOUSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-12-7(11)8(9)4-2-3-5(10)6(4)8/h4,6H,2-3H2,1H3/t4-,6-,8-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 188.61 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 101134105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).