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

C8H13NO2 — CID 116589136

IUPAC1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCC(CN)O1
InChIInChI=1S/C8H13NO2/c1-2-7(10)8-4-3-6(5-9)11-8/h2,6,8H,1,3-5,9H2
InChIKeyVYINAPCCKSDZFV-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.25
Rot. Bonds3

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

1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one (PubChem CID 116589136) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one
PubChem CID116589136
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCC(CN)O1
InChIInChI=1S/C8H13NO2/c1-2-7(10)8-4-3-6(5-9)11-8/h2,6,8H,1,3-5,9H2
InChIKeyVYINAPCCKSDZFV-UHFFFAOYSA-N
XLogP0.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-(aminomethyl)oxolan-2-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648416
[5-(Aminomethyl)oxolan-2-yl]-(2,3-dihydrofuran-5-yl)methanone
CID 102652540
1-[5-(Aminomethyl)oxolan-2-yl]oct-7-en-1-one
CID 107010926
1-[5-(Aminomethyl)oxolan-2-yl]but-3-en-1-one
CID 116589036
1-[5-(Aminomethyl)oxolan-2-yl]pent-4-en-1-one
CID 116589093
1-[5-(Aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one
CID 116589137
1-[5-(Aminomethyl)oxolan-2-yl]hex-5-en-1-one
CID 116589210
rac-1-[(2R,3S)-3-aminooxolan-2-yl]prop-2-en-1-one
CID 165462554
1-(3-Aminooxolan-2-yl)prop-2-en-1-one
CID 165954515

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one (CID 116589136) is 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one is C=CC(=O)C1CCC(CN)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one?
The InChIKey is VYINAPCCKSDZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-7(10)8-4-3-6(5-9)11-8/h2,6,8H,1,3-5,9H2.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one?
1-[5-(aminomethyl)oxolan-2-yl]prop-2-en-1-one has a molecular weight of 155.20 g/mol, XLogP of 0.25, 3 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]prop-2-en-1-one is sourced from PubChem (CID 116589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).