2-(3-aminopropyl)-3-methoxypyran-4-one

C9H13NO3 — CID 112712411

IUPAC2-(3-aminopropyl)-3-methoxypyran-4-one
SMILESCOc1c(CCCN)occc1=O
InChIInChI=1S/C9H13NO3/c1-12-9-7(11)4-6-13-8(9)3-2-5-10/h4,6H,2-3,5,10H2,1H3
InChIKeyXIJHTRQFJZHBOK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.54
Rot. Bonds4

About 2-(3-aminopropyl)-3-methoxypyran-4-one

2-(3-aminopropyl)-3-methoxypyran-4-one (PubChem CID 112712411) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(3-aminopropyl)-3-methoxypyran-4-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-3-methoxypyran-4-one
PubChem CID112712411
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(3-aminopropyl)-3-methoxypyran-4-one
SMILESCOc1c(CCCN)occc1=O
InChIInChI=1S/C9H13NO3/c1-12-9-7(11)4-6-13-8(9)3-2-5-10/h4,6H,2-3,5,10H2,1H3
InChIKeyXIJHTRQFJZHBOK-UHFFFAOYSA-N
XLogP0.54
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-3-methoxypyran-4-one?
The IUPAC name of 2-(3-aminopropyl)-3-methoxypyran-4-one (CID 112712411) is 2-(3-aminopropyl)-3-methoxypyran-4-one.
What is the SMILES notation for 2-(3-aminopropyl)-3-methoxypyran-4-one?
The canonical SMILES for 2-(3-aminopropyl)-3-methoxypyran-4-one is COc1c(CCCN)occc1=O.
What is the InChIKey of 2-(3-aminopropyl)-3-methoxypyran-4-one?
The InChIKey is XIJHTRQFJZHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-12-9-7(11)4-6-13-8(9)3-2-5-10/h4,6H,2-3,5,10H2,1H3.
What are the key properties of 2-(3-aminopropyl)-3-methoxypyran-4-one?
2-(3-aminopropyl)-3-methoxypyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-3-methoxypyran-4-one is sourced from PubChem (CID 112712411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).