5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one

C9H13NO3 — CID 130407858

IUPAC5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one
SMILESCC(C)NCc1cc(=O)c(O)co1
InChIInChI=1S/C9H13NO3/c1-6(2)10-4-7-3-8(11)9(12)5-13-7/h3,5-6,10,12H,4H2,1-2H3
InChIKeyNZFJGGHHTLFKRL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.84
Rot. Bonds3

About 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one

5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one (PubChem CID 130407858) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one
PubChem CID130407858
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one
SMILESCC(C)NCc1cc(=O)c(O)co1
InChIInChI=1S/C9H13NO3/c1-6(2)10-4-7-3-8(11)9(12)5-13-7/h3,5-6,10,12H,4H2,1-2H3
InChIKeyNZFJGGHHTLFKRL-UHFFFAOYSA-N
XLogP0.84
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one (CID 130407858) is 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one is CC(C)NCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one?
The InChIKey is NZFJGGHHTLFKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(2)10-4-7-3-8(11)9(12)5-13-7/h3,5-6,10,12H,4H2,1-2H3.
What are the key properties of 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one?
5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one is sourced from PubChem (CID 130407858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).