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

C9H12N2 — CID 21040374

IUPAC1-methyl-4a,5,8,8a-tetrahydrophthalazine
SMILESCC1=NN=CC2CC=CCC12
InChIInChI=1S/C9H12N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-3,6,8-9H,4-5H2,1H3
InChIKeySHTVGEWVJUBLNZ-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.03
Rot. Bonds

About 1-methyl-4a,5,8,8a-tetrahydrophthalazine

1-methyl-4a,5,8,8a-tetrahydrophthalazine (PubChem CID 21040374) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-methyl-4a,5,8,8a-tetrahydrophthalazine.

Molecular Properties

Compound Name1-methyl-4a,5,8,8a-tetrahydrophthalazine
PubChem CID21040374
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-methyl-4a,5,8,8a-tetrahydrophthalazine
SMILESCC1=NN=CC2CC=CCC12
InChIInChI=1S/C9H12N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-3,6,8-9H,4-5H2,1H3
InChIKeySHTVGEWVJUBLNZ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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 1-methyl-4a,5,8,8a-tetrahydrophthalazine?
The IUPAC name of 1-methyl-4a,5,8,8a-tetrahydrophthalazine (CID 21040374) is 1-methyl-4a,5,8,8a-tetrahydrophthalazine.
What is the SMILES notation for 1-methyl-4a,5,8,8a-tetrahydrophthalazine?
The canonical SMILES for 1-methyl-4a,5,8,8a-tetrahydrophthalazine is CC1=NN=CC2CC=CCC12.
What is the InChIKey of 1-methyl-4a,5,8,8a-tetrahydrophthalazine?
The InChIKey is SHTVGEWVJUBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of 1-methyl-4a,5,8,8a-tetrahydrophthalazine?
1-methyl-4a,5,8,8a-tetrahydrophthalazine has a molecular weight of 148.21 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4a,5,8,8a-tetrahydrophthalazine is sourced from PubChem (CID 21040374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).