1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one

C9H15NO2 — CID 116589036

IUPAC1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)C1CCC(CN)O1
InChIInChI=1S/C9H15NO2/c1-2-3-8(11)9-5-4-7(6-10)12-9/h2,7,9H,1,3-6,10H2
InChIKeyGRRXCHRKPZFRIO-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds4

About 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one

1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one (PubChem CID 116589036) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one
PubChem CID116589036
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)C1CCC(CN)O1
InChIInChI=1S/C9H15NO2/c1-2-3-8(11)9-5-4-7(6-10)12-9/h2,7,9H,1,3-6,10H2
InChIKeyGRRXCHRKPZFRIO-UHFFFAOYSA-N
XLogP0.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one (CID 116589036) is 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one is C=CCC(=O)C1CCC(CN)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one?
The InChIKey is GRRXCHRKPZFRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-8(11)9-5-4-7(6-10)12-9/h2,7,9H,1,3-6,10H2.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one?
1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)oxolan-2-yl]but-3-en-1-one is sourced from PubChem (CID 116589036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).