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

C10H16N2O3 — CID 171889725

IUPAC3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one
SMILESCNCCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C10H16N2O3/c1-11-4-2-9(14)10(15)7-6-12-5-3-8(7)13/h3,5-6,9-11,14-15H,2,4H2,1H3,(H,12,13)
InChIKeyRMBSQMNRNKBONV-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.62
Rot. Bonds5

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

3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one (PubChem CID 171889725) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one
PubChem CID171889725
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one
SMILESCNCCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C10H16N2O3/c1-11-4-2-9(14)10(15)7-6-12-5-3-8(7)13/h3,5-6,9-11,14-15H,2,4H2,1H3,(H,12,13)
InChIKeyRMBSQMNRNKBONV-UHFFFAOYSA-N
XLogP-0.62
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.62
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-4-(methylamino)butyl]-1H-pyridin-4-one?
The IUPAC name of 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one (CID 171889725) is 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one?
The canonical SMILES for 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one is CNCCC(O)C(O)c1c[nH]ccc1=O.
What is the InChIKey of 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one?
The InChIKey is RMBSQMNRNKBONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-11-4-2-9(14)10(15)7-6-12-5-3-8(7)13/h3,5-6,9-11,14-15H,2,4H2,1H3,(H,12,13).
What are the key properties of 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one?
3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one has a molecular weight of 212.25 g/mol, XLogP of -0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyridin-4-one is sourced from PubChem (CID 171889725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).