methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate

C11H15NO3 — CID 10512601

IUPACmethyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)C1CCCC#N
InChIInChI=1S/C11H15NO3/c1-15-11(14)9-5-6-10(13)8(9)4-2-3-7-12/h8-9H,2-6H2,1H3
InChIKeyXYTWGCSRGCDJPF-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.45
Rot. Bonds4

About methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate

methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate (PubChem CID 10512601) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate
PubChem CID10512601
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)C1CCCC#N
InChIInChI=1S/C11H15NO3/c1-15-11(14)9-5-6-10(13)8(9)4-2-3-7-12/h8-9H,2-6H2,1H3
InChIKeyXYTWGCSRGCDJPF-UHFFFAOYSA-N
XLogP1.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate (CID 10512601) is methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate is COC(=O)C1CCC(=O)C1CCCC#N.
What is the InChIKey of methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate?
The InChIKey is XYTWGCSRGCDJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-15-11(14)9-5-6-10(13)8(9)4-2-3-7-12/h8-9H,2-6H2,1H3.
What are the key properties of methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate?
methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanopropyl)-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10512601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).