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

C9H15NO2 — CID 116589137

IUPAC1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(CN)O1
InChIInChI=1S/C9H15NO2/c1-6(2)9(11)8-4-3-7(5-10)12-8/h7-8H,1,3-5,10H2,2H3
InChIKeyAITGXTBGYPCXLQ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds3

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

1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one (PubChem CID 116589137) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one
PubChem CID116589137
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(CN)O1
InChIInChI=1S/C9H15NO2/c1-6(2)9(11)8-4-3-7(5-10)12-8/h7-8H,1,3-5,10H2,2H3
InChIKeyAITGXTBGYPCXLQ-UHFFFAOYSA-N
XLogP0.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one (CID 116589137) is 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)C1CCC(CN)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one?
The InChIKey is AITGXTBGYPCXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)9(11)8-4-3-7(5-10)12-8/h7-8H,1,3-5,10H2,2H3.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one?
1-[5-(aminomethyl)oxolan-2-yl]-2-methylprop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.64, 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]-2-methylprop-2-en-1-one is sourced from PubChem (CID 116589137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).