3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one

C8H12N2O4 — CID 170817551

IUPAC3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
SMILESNc1cc(C(O)C(O)CO)c[nH]c1=O
InChIInChI=1S/C8H12N2O4/c9-5-1-4(2-10-8(5)14)7(13)6(12)3-11/h1-2,6-7,11-13H,3,9H2,(H,10,14)
InChIKeyIJYIBRRXJYHXMF-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.66
Rot. Bonds3

About 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one

3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one (PubChem CID 170817551) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
PubChem CID170817551
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
SMILESNc1cc(C(O)C(O)CO)c[nH]c1=O
InChIInChI=1S/C8H12N2O4/c9-5-1-4(2-10-8(5)14)7(13)6(12)3-11/h1-2,6-7,11-13H,3,9H2,(H,10,14)
InChIKeyIJYIBRRXJYHXMF-UHFFFAOYSA-N
XLogP-1.66
TPSA119.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one?
The IUPAC name of 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one (CID 170817551) is 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one?
The canonical SMILES for 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one is Nc1cc(C(O)C(O)CO)c[nH]c1=O.
What is the InChIKey of 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one?
The InChIKey is IJYIBRRXJYHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-5-1-4(2-10-8(5)14)7(13)6(12)3-11/h1-2,6-7,11-13H,3,9H2,(H,10,14).
What are the key properties of 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one?
3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one has a molecular weight of 200.19 g/mol, XLogP of -1.66, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one is sourced from PubChem (CID 170817551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).