5-methyl-4a,5,8,8a-tetrahydrophthalazine

C9H12N2 — CID 21022820

IUPAC5-methyl-4a,5,8,8a-tetrahydrophthalazine
SMILESCC1C=CCC2C=NN=CC12
InChIInChI=1S/C9H12N2/c1-7-3-2-4-8-5-10-11-6-9(7)8/h2-3,5-9H,4H2,1H3
InChIKeyAESJOTNXNJVDOK-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.88
Rot. Bonds

About 5-methyl-4a,5,8,8a-tetrahydrophthalazine

5-methyl-4a,5,8,8a-tetrahydrophthalazine (PubChem CID 21022820) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-methyl-4a,5,8,8a-tetrahydrophthalazine.

Molecular Properties

Compound Name5-methyl-4a,5,8,8a-tetrahydrophthalazine
PubChem CID21022820
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-methyl-4a,5,8,8a-tetrahydrophthalazine
SMILESCC1C=CCC2C=NN=CC12
InChIInChI=1S/C9H12N2/c1-7-3-2-4-8-5-10-11-6-9(7)8/h2-3,5-9H,4H2,1H3
InChIKeyAESJOTNXNJVDOK-UHFFFAOYSA-N
XLogP1.88
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 5-methyl-4a,5,8,8a-tetrahydrophthalazine?
The IUPAC name of 5-methyl-4a,5,8,8a-tetrahydrophthalazine (CID 21022820) is 5-methyl-4a,5,8,8a-tetrahydrophthalazine.
What is the SMILES notation for 5-methyl-4a,5,8,8a-tetrahydrophthalazine?
The canonical SMILES for 5-methyl-4a,5,8,8a-tetrahydrophthalazine is CC1C=CCC2C=NN=CC12.
What is the InChIKey of 5-methyl-4a,5,8,8a-tetrahydrophthalazine?
The InChIKey is AESJOTNXNJVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-7-3-2-4-8-5-10-11-6-9(7)8/h2-3,5-9H,4H2,1H3.
What are the key properties of 5-methyl-4a,5,8,8a-tetrahydrophthalazine?
5-methyl-4a,5,8,8a-tetrahydrophthalazine has a molecular weight of 148.21 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4a,5,8,8a-tetrahydrophthalazine is sourced from PubChem (CID 21022820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).