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

C9H9NO3 — CID 102253488

IUPACmethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1(C#N)C2CCC(=O)C21
InChIInChI=1S/C9H9NO3/c1-13-8(12)9(4-10)5-2-3-6(11)7(5)9/h5,7H,2-3H2,1H3
InChIKeyPZWZKXZLNWMVQU-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.28
Rot. Bonds1

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

methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 102253488) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID102253488
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1(C#N)C2CCC(=O)C21
InChIInChI=1S/C9H9NO3/c1-13-8(12)9(4-10)5-2-3-6(11)7(5)9/h5,7H,2-3H2,1H3
InChIKeyPZWZKXZLNWMVQU-UHFFFAOYSA-N
XLogP0.28
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 14321575
methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
CID 10987512
methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 5325219
cis-methyl (1S,2R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14173153
Methyl 1-cyano-4-oxocyclohexane-1-carboxylate
CID 10821265
3-Carboethoxy-2-cyano-3,5-dimethylcyclopentanone
CID 12525263
Methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate
CID 59735068
Ethyl 2-(cyanomethyl)-3-oxo-2-pentylcyclopentane-1-carboxylate
CID 68140440
Methyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 101172781
2-(4,6-Dioxo-5-oxaspiro[2.4]heptan-2-yl)-3-oxobutanenitrile
CID 137550980
Methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate
CID 10512601
propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 10560247

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 102253488) is methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1(C#N)C2CCC(=O)C21.
What is the InChIKey of methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is PZWZKXZLNWMVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-8(12)9(4-10)5-2-3-6(11)7(5)9/h5,7H,2-3H2,1H3.
What are the key properties of methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 102253488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).