(4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

C15H18N2O2 — CID 136704890

IUPAC(4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESCc1ccc(O)c(C2=NNC(=O)[C@H]3CCCC[C@@H]23)c1
InChIInChI=1S/C15H18N2O2/c1-9-6-7-13(18)12(8-9)14-10-4-2-3-5-11(10)15(19)17-16-14/h6-8,10-11,18H,2-5H2,1H3,(H,17,19)/t10-,11+/m1/s1
InChIKeyLWAHYQACONHMBQ-MNOVXSKESA-N
MW258.32 g/mol
LogP2.34
Rot. Bonds1

About (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

(4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (PubChem CID 136704890) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
PubChem CID136704890
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESCc1ccc(O)c(C2=NNC(=O)[C@H]3CCCC[C@@H]23)c1
InChIInChI=1S/C15H18N2O2/c1-9-6-7-13(18)12(8-9)14-10-4-2-3-5-11(10)15(19)17-16-14/h6-8,10-11,18H,2-5H2,1H3,(H,17,19)/t10-,11+/m1/s1
InChIKeyLWAHYQACONHMBQ-MNOVXSKESA-N
XLogP2.34
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The IUPAC name of (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (CID 136704890) is (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is Cc1ccc(O)c(C2=NNC(=O)[C@H]3CCCC[C@@H]23)c1.
What is the InChIKey of (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The InChIKey is LWAHYQACONHMBQ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18N2O2/c1-9-6-7-13(18)12(8-9)14-10-4-2-3-5-11(10)15(19)17-16-14/h6-8,10-11,18H,2-5H2,1H3,(H,17,19)/t10-,11+/m1/s1.
What are the key properties of (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
(4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one has a molecular weight of 258.32 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is sourced from PubChem (CID 136704890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).