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

C8H11NO3 — CID 112712059

IUPAC2-(3-aminopropyl)-3-hydroxypyran-4-one
SMILESNCCCc1occc(=O)c1O
InChIInChI=1S/C8H11NO3/c9-4-1-2-7-8(11)6(10)3-5-12-7/h3,5,11H,1-2,4,9H2
InChIKeyIBDGRGRFTYLVKC-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.24
Rot. Bonds3

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

2-(3-aminopropyl)-3-hydroxypyran-4-one (PubChem CID 112712059) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(3-aminopropyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-3-hydroxypyran-4-one
PubChem CID112712059
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(3-aminopropyl)-3-hydroxypyran-4-one
SMILESNCCCc1occc(=O)c1O
InChIInChI=1S/C8H11NO3/c9-4-1-2-7-8(11)6(10)3-5-12-7/h3,5,11H,1-2,4,9H2
InChIKeyIBDGRGRFTYLVKC-UHFFFAOYSA-N
XLogP0.24
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-(3-aminopropyl)-3-hydroxypyran-4-one (CID 112712059) is 2-(3-aminopropyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-(3-aminopropyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-(3-aminopropyl)-3-hydroxypyran-4-one is NCCCc1occc(=O)c1O.
What is the InChIKey of 2-(3-aminopropyl)-3-hydroxypyran-4-one?
The InChIKey is IBDGRGRFTYLVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-4-1-2-7-8(11)6(10)3-5-12-7/h3,5,11H,1-2,4,9H2.
What are the key properties of 2-(3-aminopropyl)-3-hydroxypyran-4-one?
2-(3-aminopropyl)-3-hydroxypyran-4-one has a molecular weight of 169.18 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 112712059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).