8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione

C9H12N2O2 — CID 70429265

IUPAC8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC12C=CCCC1C(=O)NNC2=O
InChIInChI=1S/C9H12N2O2/c1-9-5-3-2-4-6(9)7(12)10-11-8(9)13/h3,5-6H,2,4H2,1H3,(H,10,12)(H,11,13)
InChIKeyVFIMZNLMQKCOJL-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.12
Rot. Bonds

About 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione

8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione (PubChem CID 70429265) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione
PubChem CID70429265
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC12C=CCCC1C(=O)NNC2=O
InChIInChI=1S/C9H12N2O2/c1-9-5-3-2-4-6(9)7(12)10-11-8(9)13/h3,5-6H,2,4H2,1H3,(H,10,12)(H,11,13)
InChIKeyVFIMZNLMQKCOJL-UHFFFAOYSA-N
XLogP0.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.12
H-Bond Donors ≤ 52
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 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione?
The IUPAC name of 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione (CID 70429265) is 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione.
What is the SMILES notation for 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione?
The canonical SMILES for 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione is CC12C=CCCC1C(=O)NNC2=O.
What is the InChIKey of 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione?
The InChIKey is VFIMZNLMQKCOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9-5-3-2-4-6(9)7(12)10-11-8(9)13/h3,5-6H,2,4H2,1H3,(H,10,12)(H,11,13).
What are the key properties of 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione?
8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione has a molecular weight of 180.21 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-3,4a,5,6-tetrahydro-2H-phthalazine-1,4-dione is sourced from PubChem (CID 70429265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).