methyl 2-cyano-2-(3-oxocyclohexyl)acetate

C10H13NO3 — CID 101172781

IUPACmethyl 2-cyano-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(C#N)C1CCCC(=O)C1
InChIInChI=1S/C10H13NO3/c1-14-10(13)9(6-11)7-3-2-4-8(12)5-7/h7,9H,2-5H2,1H3
InChIKeyFMGGUYSRUITWRG-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.06
Rot. Bonds2

About methyl 2-cyano-2-(3-oxocyclohexyl)acetate

methyl 2-cyano-2-(3-oxocyclohexyl)acetate (PubChem CID 101172781) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 2-cyano-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(3-oxocyclohexyl)acetate
PubChem CID101172781
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 2-cyano-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(C#N)C1CCCC(=O)C1
InChIInChI=1S/C10H13NO3/c1-14-10(13)9(6-11)7-3-2-4-8(12)5-7/h7,9H,2-5H2,1H3
InChIKeyFMGGUYSRUITWRG-UHFFFAOYSA-N
XLogP1.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-cyano-2-(3-oxocyclohexyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-cyano-2-(3-oxocyclohexyl)acetate (CID 101172781) is methyl 2-cyano-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-cyano-2-(3-oxocyclohexyl)acetate is COC(=O)C(C#N)C1CCCC(=O)C1.
What is the InChIKey of methyl 2-cyano-2-(3-oxocyclohexyl)acetate?
The InChIKey is FMGGUYSRUITWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-10(13)9(6-11)7-3-2-4-8(12)5-7/h7,9H,2-5H2,1H3.
What are the key properties of methyl 2-cyano-2-(3-oxocyclohexyl)acetate?
methyl 2-cyano-2-(3-oxocyclohexyl)acetate has a molecular weight of 195.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 101172781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).