4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride

C8H12Cl2N2O — CID 141057347

IUPAC4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride
SMILESCl.Cl.O=C1NN=CC2CC=CCC12
InChIInChI=1S/C8H10N2O.2ClH/c11-8-7-4-2-1-3-6(7)5-9-10-8;;/h1-2,5-7H,3-4H2,(H,10,11);2*1H
InChIKeyJPZSVGBHFQFOAD-UHFFFAOYSA-N
MW223.10 g/mol
LogP1.53
Rot. Bonds

About 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride

4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride (PubChem CID 141057347) has the molecular formula C8H12Cl2N2O and a molecular weight of 223.10 g/mol. Its IUPAC name is 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride.

Molecular Properties

Compound Name4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride
PubChem CID141057347
Molecular FormulaC8H12Cl2N2O
Molecular Weight223.10 g/mol
Exact Mass222.03
IUPAC Name4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride
SMILESCl.Cl.O=C1NN=CC2CC=CCC12
InChIInChI=1S/C8H10N2O.2ClH/c11-8-7-4-2-1-3-6(7)5-9-10-8;;/h1-2,5-7H,3-4H2,(H,10,11);2*1H
InChIKeyJPZSVGBHFQFOAD-UHFFFAOYSA-N
XLogP1.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 51.53
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 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride?
The IUPAC name of 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride (CID 141057347) is 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride.
What is the SMILES notation for 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride?
The canonical SMILES for 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride is Cl.Cl.O=C1NN=CC2CC=CCC12.
What is the InChIKey of 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride?
The InChIKey is JPZSVGBHFQFOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O.2ClH/c11-8-7-4-2-1-3-6(7)5-9-10-8;;/h1-2,5-7H,3-4H2,(H,10,11);2*1H.
What are the key properties of 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride?
4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride has a molecular weight of 223.10 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;dihydrochloride is sourced from PubChem (CID 141057347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).