1,2,3,4,4a,5-hexahydrophthalazine

C8H12N2 — CID 22751167

IUPAC1,2,3,4,4a,5-hexahydrophthalazine
SMILESC1=CCC2CNNCC2=C1
InChIInChI=1S/C8H12N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-3,8-10H,4-6H2
InChIKeyIVKNBBHYSUCDTH-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.60
Rot. Bonds

About 1,2,3,4,4a,5-hexahydrophthalazine

1,2,3,4,4a,5-hexahydrophthalazine (PubChem CID 22751167) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophthalazine.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophthalazine
PubChem CID22751167
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1,2,3,4,4a,5-hexahydrophthalazine
SMILESC1=CCC2CNNCC2=C1
InChIInChI=1S/C8H12N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-3,8-10H,4-6H2
InChIKeyIVKNBBHYSUCDTH-UHFFFAOYSA-N
XLogP0.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophthalazine?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophthalazine (CID 22751167) is 1,2,3,4,4a,5-hexahydrophthalazine.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophthalazine?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophthalazine is C1=CCC2CNNCC2=C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophthalazine?
The InChIKey is IVKNBBHYSUCDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-3,8-10H,4-6H2.
What are the key properties of 1,2,3,4,4a,5-hexahydrophthalazine?
1,2,3,4,4a,5-hexahydrophthalazine has a molecular weight of 136.20 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophthalazine is sourced from PubChem (CID 22751167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).