2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C10H14N2O2 — CID 142660929

IUPAC2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1C2CC=CCC2C=NN1CCO
InChIInChI=1S/C10H14N2O2/c13-6-5-12-10(14)9-4-2-1-3-8(9)7-11-12/h1-2,7-9,13H,3-6H2
InChIKeyHVSMUJPQFJCHMX-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.39
Rot. Bonds2

About 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 142660929) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID142660929
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1C2CC=CCC2C=NN1CCO
InChIInChI=1S/C10H14N2O2/c13-6-5-12-10(14)9-4-2-1-3-8(9)7-11-12/h1-2,7-9,13H,3-6H2
InChIKeyHVSMUJPQFJCHMX-UHFFFAOYSA-N
XLogP0.39
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 142660929) is 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1C2CC=CCC2C=NN1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is HVSMUJPQFJCHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c13-6-5-12-10(14)9-4-2-1-3-8(9)7-11-12/h1-2,7-9,13H,3-6H2.
What are the key properties of 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 194.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 142660929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).