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

C8H12N2O — CID 15183279

IUPAC(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESO=C1NN=C[C@H]2CCCC[C@@H]12
InChIInChI=1S/C8H12N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h5-7H,1-4H2,(H,10,11)/t6-,7-/m1/s1
InChIKeyODCXXKVVZLNTKB-RNFRBKRXSA-N
MW152.20 g/mol
LogP0.91
Rot. Bonds

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

(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (PubChem CID 15183279) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
PubChem CID15183279
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESO=C1NN=C[C@H]2CCCC[C@@H]12
InChIInChI=1S/C8H12N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h5-7H,1-4H2,(H,10,11)/t6-,7-/m1/s1
InChIKeyODCXXKVVZLNTKB-RNFRBKRXSA-N
XLogP0.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 456814
4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
CID 14363885
N-[(E)-2-methylpropylideneamino]cyclohexanecarboxamide
CID 9622146
N'-[(E)-cyclohexylmethylidene]dodecanehydrazide
CID 9606365
N-[(E)-cyclohexylmethylideneamino]cyclohexanecarboxamide
CID 9605920
N-[(E)-butylideneamino]cyclohexanecarboxamide
CID 9649040
4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 15183277
2,3-Diazaspiro[5.5]undec-1-en-4-one
CID 23302376
5-pentyl-4,5-dihydro-1H-pyridazin-6-one
CID 68131021
4-pentyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 70361253
4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
CID 139680163
4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one;hydrochloride
CID 144490345

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The IUPAC name of (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (CID 15183279) is (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is O=C1NN=C[C@H]2CCCC[C@@H]12.
What is the InChIKey of (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The InChIKey is ODCXXKVVZLNTKB-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h5-7H,1-4H2,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one has a molecular weight of 152.20 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is sourced from PubChem (CID 15183279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).