methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate

C8H10O3 — CID 12881134

IUPACmethyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1CCC2=O
InChIInChI=1S/C8H10O3/c1-11-7(10)8-4-5(8)2-3-6(8)9/h5H,2-4H2,1H3
InChIKeyBPGXDVJKUAMWSX-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.53
Rot. Bonds1

About methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate

methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 12881134) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate
PubChem CID12881134
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1CCC2=O
InChIInChI=1S/C8H10O3/c1-11-7(10)8-4-5(8)2-3-6(8)9/h5H,2-4H2,1H3
InChIKeyBPGXDVJKUAMWSX-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate (CID 12881134) is methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate is COC(=O)C12CC1CCC2=O.
What is the InChIKey of methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is BPGXDVJKUAMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-7(10)8-4-5(8)2-3-6(8)9/h5H,2-4H2,1H3.
What are the key properties of methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate?
methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 12881134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).