methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate

C9H12O3 — CID 12839837

IUPACmethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)C12CC1CCCC2=O
InChIInChI=1S/C9H12O3/c1-12-8(11)9-5-6(9)3-2-4-7(9)10/h6H,2-5H2,1H3
InChIKeyWBTOAMPVNXAQPA-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds1

About methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate

methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 12839837) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
PubChem CID12839837
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)C12CC1CCCC2=O
InChIInChI=1S/C9H12O3/c1-12-8(11)9-5-6(9)3-2-4-7(9)10/h6H,2-5H2,1H3
InChIKeyWBTOAMPVNXAQPA-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
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[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate (CID 12839837) is methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate is COC(=O)C12CC1CCCC2=O.
What is the InChIKey of methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is WBTOAMPVNXAQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-8(11)9-5-6(9)3-2-4-7(9)10/h6H,2-5H2,1H3.
What are the key properties of methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate?
methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 12839837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).