3-(3-aminopropoxy)pyran-4-one

C8H11NO3 — CID 84653359

IUPAC3-(3-aminopropoxy)pyran-4-one
SMILESNCCCOc1coccc1=O
InChIInChI=1S/C8H11NO3/c9-3-1-4-12-8-6-11-5-2-7(8)10/h2,5-6H,1,3-4,9H2
InChIKeyUSHRLHNVNSYMEV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.37
Rot. Bonds4

About 3-(3-aminopropoxy)pyran-4-one

3-(3-aminopropoxy)pyran-4-one (PubChem CID 84653359) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(3-aminopropoxy)pyran-4-one.

Molecular Properties

Compound Name3-(3-aminopropoxy)pyran-4-one
PubChem CID84653359
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(3-aminopropoxy)pyran-4-one
SMILESNCCCOc1coccc1=O
InChIInChI=1S/C8H11NO3/c9-3-1-4-12-8-6-11-5-2-7(8)10/h2,5-6H,1,3-4,9H2
InChIKeyUSHRLHNVNSYMEV-UHFFFAOYSA-N
XLogP0.37
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)pyran-4-one?
The IUPAC name of 3-(3-aminopropoxy)pyran-4-one (CID 84653359) is 3-(3-aminopropoxy)pyran-4-one.
What is the SMILES notation for 3-(3-aminopropoxy)pyran-4-one?
The canonical SMILES for 3-(3-aminopropoxy)pyran-4-one is NCCCOc1coccc1=O.
What is the InChIKey of 3-(3-aminopropoxy)pyran-4-one?
The InChIKey is USHRLHNVNSYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-3-1-4-12-8-6-11-5-2-7(8)10/h2,5-6H,1,3-4,9H2.
What are the key properties of 3-(3-aminopropoxy)pyran-4-one?
3-(3-aminopropoxy)pyran-4-one has a molecular weight of 169.18 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)pyran-4-one is sourced from PubChem (CID 84653359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).