3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one

C9H14N2O3 — CID 171857474

IUPAC3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one
SMILESCNCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C9H14N2O3/c1-10-5-8(13)9(14)6-4-11-3-2-7(6)12/h2-4,8-10,13-14H,5H2,1H3,(H,11,12)
InChIKeyUIWHCGILAFWWRB-UHFFFAOYSA-N
MW198.22 g/mol
LogP-1.01
Rot. Bonds4

About 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one

3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one (PubChem CID 171857474) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one
PubChem CID171857474
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one
SMILESCNCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C9H14N2O3/c1-10-5-8(13)9(14)6-4-11-3-2-7(6)12/h2-4,8-10,13-14H,5H2,1H3,(H,11,12)
InChIKeyUIWHCGILAFWWRB-UHFFFAOYSA-N
XLogP-1.01
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one?
The IUPAC name of 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one (CID 171857474) is 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one?
The canonical SMILES for 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one is CNCC(O)C(O)c1c[nH]ccc1=O.
What is the InChIKey of 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one?
The InChIKey is UIWHCGILAFWWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-10-5-8(13)9(14)6-4-11-3-2-7(6)12/h2-4,8-10,13-14H,5H2,1H3,(H,11,12).
What are the key properties of 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one?
3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one has a molecular weight of 198.22 g/mol, XLogP of -1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyridin-4-one is sourced from PubChem (CID 171857474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).