2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C10H14N2O — CID 141050915

IUPAC2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCN1N=CC2CC=CCC2C1=O
InChIInChI=1S/C10H14N2O/c1-2-12-10(13)9-6-4-3-5-8(9)7-11-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyVCAXNSAKJMUPKE-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.42
Rot. Bonds1

About 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one

2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 141050915) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID141050915
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCN1N=CC2CC=CCC2C1=O
InChIInChI=1S/C10H14N2O/c1-2-12-10(13)9-6-4-3-5-8(9)7-11-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyVCAXNSAKJMUPKE-UHFFFAOYSA-N
XLogP1.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18732273
2-Methyl-4a,8a-dihydrophthalazin-1-one
CID 23382285
2-(2-Hydroxyethyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 142660929
2-Cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 152717249

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 141050915) is 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one is CCN1N=CC2CC=CCC2C1=O.
What is the InChIKey of 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is VCAXNSAKJMUPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-12-10(13)9-6-4-3-5-8(9)7-11-12/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 141050915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).