ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate

C10H11NO3 — CID 14321575

IUPACethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)C2CCC(=O)C21
InChIInChI=1S/C10H11NO3/c1-2-14-9(13)10(5-11)6-3-4-7(12)8(6)10/h6,8H,2-4H2,1H3
InChIKeyVGZQAXXQANAHJL-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.67
Rot. Bonds2

About ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate

ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 14321575) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID14321575
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Nameethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)C2CCC(=O)C21
InChIInChI=1S/C10H11NO3/c1-2-14-9(13)10(5-11)6-3-4-7(12)8(6)10/h6,8H,2-4H2,1H3
InChIKeyVGZQAXXQANAHJL-UHFFFAOYSA-N
XLogP0.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 14321575) is ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1(C#N)C2CCC(=O)C21.
What is the InChIKey of ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is VGZQAXXQANAHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-2-14-9(13)10(5-11)6-3-4-7(12)8(6)10/h6,8H,2-4H2,1H3.
What are the key properties of ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 193.20 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 14321575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).