Methyl 2-(cyanomethyl)-5-oxocyclopentane-1-carboxylate

HCID 24977136

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 64589-59-9
Standard SMILES: COC(=O)C1C(=O)CCC1CC#N
InChIKey: MBQSQYKBNBGVSE-UHFFFAOYSA-N
Molecular formula: C9H11NO3
Average molar mass: 181.19 g/mol
Monoisotopic mass: 181.07389321

Names & identifiers

Preferred name: Methyl 2-(cyanomethyl)-5-oxocyclopentane-1-carboxylate
IUPAC: methyl 2-(cyanomethyl)-5-oxocyclopentane-1-carboxylate

Names & synonyms

methyl 2-(cyanomethyl)-5-oxocyclopentane-1-carboxylate64589-59-9SCHEMBL11647407DTXSID50648310MBQSQYKBNBGVSE-UHFFFAOYSA-Nmethyl 2-(cyanomethyl)-5-oxocyclopentanecarboxylate5-cyanomethyl-2-oxo-cyclopentanecarboxylic acid methyl ester

Database identifiers

CAS: 64589-59-9
PubChem CID: 24977136
DTXSID: DTXSID50648310

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 276

Related reactions

8 records

New reaction record

HRID 214371As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 831716As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 866564As productuspto-grants-1978_07

HRID 866565As productuspto-grants-1978_07

HRID 866566As productuspto-grants-1978_07

HRID 866567As reactantuspto-grants-1978_07

HRID 936618As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 949217As productValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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