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

C8H10N2O — CID 67503629

IUPAC(4aS,8aR)-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-/m1/s1
InChIKeyNGZFTPGHJJBJHZ-RNFRBKRXSA-N
MW150.18 g/mol
LogP0.68
Rot. Bonds

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

(4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 67503629) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID67503629
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(4aS,8aR)-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-/m1/s1
InChIKeyNGZFTPGHJJBJHZ-RNFRBKRXSA-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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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 67503629) is (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aS,8aR)-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 (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is NGZFTPGHJJBJHZ-RNFRBKRXSA-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-/m1/s1.
What are the key properties of (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
(4aS,8aR)-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 (4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 67503629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).