2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C10H16N2O — CID 18732272

IUPAC2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCC1=NN(C)C(=O)C2CCCCC12
InChIInChI=1S/C10H16N2O/c1-7-8-5-3-4-6-9(8)10(13)12(2)11-7/h8-9H,3-6H2,1-2H3
InChIKeyRHXXLMHVIZYFBG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.64
Rot. Bonds

About 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 18732272) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID18732272
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCC1=NN(C)C(=O)C2CCCCC12
InChIInChI=1S/C10H16N2O/c1-7-8-5-3-4-6-9(8)10(13)12(2)11-7/h8-9H,3-6H2,1-2H3
InChIKeyRHXXLMHVIZYFBG-UHFFFAOYSA-N
XLogP1.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 18732272) is 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is CC1=NN(C)C(=O)C2CCCCC12.
What is the InChIKey of 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is RHXXLMHVIZYFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7-8-5-3-4-6-9(8)10(13)12(2)11-7/h8-9H,3-6H2,1-2H3.
What are the key properties of 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 18732272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).