methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate

C12H15NO3 — CID 54197337

IUPACmethyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)CCC1CC#N
InChIInChI=1S/C12H15NO3/c1-3-7-12(11(15)16-2)9(6-8-13)4-5-10(12)14/h3,9H,1,4-7H2,2H3
InChIKeyPMTPXKKAXBRRBD-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate

methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 54197337) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate
PubChem CID54197337
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)CCC1CC#N
InChIInChI=1S/C12H15NO3/c1-3-7-12(11(15)16-2)9(6-8-13)4-5-10(12)14/h3,9H,1,4-7H2,2H3
InChIKeyPMTPXKKAXBRRBD-UHFFFAOYSA-N
XLogP1.61
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate (CID 54197337) is methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate is C=CCC1(C(=O)OC)C(=O)CCC1CC#N.
What is the InChIKey of methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is PMTPXKKAXBRRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-7-12(11(15)16-2)9(6-8-13)4-5-10(12)14/h3,9H,1,4-7H2,2H3.
What are the key properties of methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethyl)-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 54197337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).