3-(aminomethyl)-1-prop-2-enylpyridin-2-one

C9H12N2O — CID 82502852

IUPAC3-(aminomethyl)-1-prop-2-enylpyridin-2-one
SMILESC=CCn1cccc(CN)c1=O
InChIInChI=1S/C9H12N2O/c1-2-5-11-6-3-4-8(7-10)9(11)12/h2-4,6H,1,5,7,10H2
InChIKeyMQJBDJSTSLPUIS-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.49
Rot. Bonds3

About 3-(aminomethyl)-1-prop-2-enylpyridin-2-one

3-(aminomethyl)-1-prop-2-enylpyridin-2-one (PubChem CID 82502852) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-(aminomethyl)-1-prop-2-enylpyridin-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-prop-2-enylpyridin-2-one
PubChem CID82502852
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-(aminomethyl)-1-prop-2-enylpyridin-2-one
SMILESC=CCn1cccc(CN)c1=O
InChIInChI=1S/C9H12N2O/c1-2-5-11-6-3-4-8(7-10)9(11)12/h2-4,6H,1,5,7,10H2
InChIKeyMQJBDJSTSLPUIS-UHFFFAOYSA-N
XLogP0.49
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-prop-2-enylpyridin-2-one?
The IUPAC name of 3-(aminomethyl)-1-prop-2-enylpyridin-2-one (CID 82502852) is 3-(aminomethyl)-1-prop-2-enylpyridin-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-prop-2-enylpyridin-2-one?
The canonical SMILES for 3-(aminomethyl)-1-prop-2-enylpyridin-2-one is C=CCn1cccc(CN)c1=O.
What is the InChIKey of 3-(aminomethyl)-1-prop-2-enylpyridin-2-one?
The InChIKey is MQJBDJSTSLPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-5-11-6-3-4-8(7-10)9(11)12/h2-4,6H,1,5,7,10H2.
What are the key properties of 3-(aminomethyl)-1-prop-2-enylpyridin-2-one?
3-(aminomethyl)-1-prop-2-enylpyridin-2-one has a molecular weight of 164.21 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-prop-2-enylpyridin-2-one is sourced from PubChem (CID 82502852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).