(4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

C8H10N2O — CID 67503627

IUPAC(4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESO=C1NN=C[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C8H10N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-2,5-7H,3-4H2,(H,10,11)/t6-,7-/m0/s1
InChIKeyNGZFTPGHJJBJHZ-BQBZGAKWSA-N
MW150.18 g/mol
LogP0.68
Rot. Bonds

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

(4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 67503627) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID67503627
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESO=C1NN=C[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C8H10N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-2,5-7H,3-4H2,(H,10,11)/t6-,7-/m0/s1
InChIKeyNGZFTPGHJJBJHZ-BQBZGAKWSA-N
XLogP0.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 17921898
N'~1~,N'~10~-bis(3-cyclohexen-1-ylmethylene)decanedihydrazide
CID 5339736
N'~1~,N'~5~-bis(3-cyclohexen-1-ylmethylene)pentanedihydrazide
CID 9615447
N'-[(E)-cyclohex-3-en-1-ylmethylidene]cyclohexanecarbohydrazide
CID 9649246
N-[(E)-cyclohex-3-en-1-ylmethylideneamino]-N'-[(Z)-cyclohex-3-en-1-ylmethylideneamino]pentanediamide
CID 54610046
8,8a-dihydro-2H-phthalazin-1-one
CID 67443571
(4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 67503629
4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;hydrochloride
CID 69923901
4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 86051160
4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride
CID 141057347
4-prop-2-enyl-4,5-dihydro-1H-pyridazin-6-one
CID 173385633
N,N'-bis(cyclohex-3-en-1-ylmethylideneamino)pentanediamide
CID 267066

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 67503627) is (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is O=C1NN=C[C@@H]2CC=CC[C@H]12.
What is the InChIKey of (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is NGZFTPGHJJBJHZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H10N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-2,5-7H,3-4H2,(H,10,11)/t6-,7-/m0/s1.
What are the key properties of (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
(4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one has a molecular weight of 150.18 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 67503627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).