ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate

C10H13NO2 — CID 130556761

IUPACethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
SMILESCCOC(=O)C(C#N)=C1CC(C)C1
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)9(6-11)8-4-7(2)5-8/h7H,3-5H2,1-2H3/b9-8-
InChIKeyIELHEKLZDMWIMY-HJWRWDBZSA-N
MW179.22 g/mol
LogP1.80
Rot. Bonds2

About ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate

ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate (PubChem CID 130556761) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
PubChem CID130556761
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
SMILESCCOC(=O)C(C#N)=C1CC(C)C1
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)9(6-11)8-4-7(2)5-8/h7H,3-5H2,1-2H3/b9-8-
InChIKeyIELHEKLZDMWIMY-HJWRWDBZSA-N
XLogP1.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
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CID 4624992
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ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
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ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
CID 3825757
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ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
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ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
CID 3004324
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
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ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
CID 58257583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate (CID 130556761) is ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate is CCOC(=O)C(C#N)=C1CC(C)C1.
What is the InChIKey of ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate?
The InChIKey is IELHEKLZDMWIMY-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-13-10(12)9(6-11)8-4-7(2)5-8/h7H,3-5H2,1-2H3/b9-8-.
What are the key properties of ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate?
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate has a molecular weight of 179.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate is sourced from PubChem (CID 130556761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).