methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate

C10H13NO3 — CID 13032724

IUPACmethyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCC#N)CCCC1=O
InChIInChI=1S/C10H13NO3/c1-14-9(13)10(6-3-7-11)5-2-4-8(10)12/h2-6H2,1H3
InChIKeyOONZJLQLKUEHRC-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.20
Rot. Bonds3

About methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate

methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 13032724) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate
PubChem CID13032724
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCC#N)CCCC1=O
InChIInChI=1S/C10H13NO3/c1-14-9(13)10(6-3-7-11)5-2-4-8(10)12/h2-6H2,1H3
InChIKeyOONZJLQLKUEHRC-UHFFFAOYSA-N
XLogP1.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate (CID 13032724) is methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate is COC(=O)C1(CCC#N)CCCC1=O.
What is the InChIKey of methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is OONZJLQLKUEHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-9(13)10(6-3-7-11)5-2-4-8(10)12/h2-6H2,1H3.
What are the key properties of methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate?
methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanoethyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 13032724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).