3-(3-aminopropoxy)-1H-pyridin-4-one

C8H12N2O2 — CID 84653034

IUPAC3-(3-aminopropoxy)-1H-pyridin-4-one
SMILESNCCCOc1c[nH]ccc1=O
InChIInChI=1S/C8H12N2O2/c9-3-1-5-12-8-6-10-4-2-7(8)11/h2,4,6H,1,3,5,9H2,(H,10,11)
InChIKeyTWFIGXXYPFXHMX-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.10
Rot. Bonds4

About 3-(3-aminopropoxy)-1H-pyridin-4-one

3-(3-aminopropoxy)-1H-pyridin-4-one (PubChem CID 84653034) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(3-aminopropoxy)-1H-pyridin-4-one
PubChem CID84653034
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(3-aminopropoxy)-1H-pyridin-4-one
SMILESNCCCOc1c[nH]ccc1=O
InChIInChI=1S/C8H12N2O2/c9-3-1-5-12-8-6-10-4-2-7(8)11/h2,4,6H,1,3,5,9H2,(H,10,11)
InChIKeyTWFIGXXYPFXHMX-UHFFFAOYSA-N
XLogP0.10
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(3-aminopropoxy)-1H-pyridin-4-one?
The IUPAC name of 3-(3-aminopropoxy)-1H-pyridin-4-one (CID 84653034) is 3-(3-aminopropoxy)-1H-pyridin-4-one.
What is the SMILES notation for 3-(3-aminopropoxy)-1H-pyridin-4-one?
The canonical SMILES for 3-(3-aminopropoxy)-1H-pyridin-4-one is NCCCOc1c[nH]ccc1=O.
What is the InChIKey of 3-(3-aminopropoxy)-1H-pyridin-4-one?
The InChIKey is TWFIGXXYPFXHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-3-1-5-12-8-6-10-4-2-7(8)11/h2,4,6H,1,3,5,9H2,(H,10,11).
What are the key properties of 3-(3-aminopropoxy)-1H-pyridin-4-one?
3-(3-aminopropoxy)-1H-pyridin-4-one has a molecular weight of 168.20 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-1H-pyridin-4-one is sourced from PubChem (CID 84653034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).