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

C9H14N2 — CID 89276515

IUPAC2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine
SMILESCN1CC2C=CCCC2C=N1
InChIInChI=1S/C9H14N2/c1-11-7-9-5-3-2-4-8(9)6-10-11/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyZMQLAEIXCBFCKG-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.50
Rot. Bonds

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

2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine (PubChem CID 89276515) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine.

Molecular Properties

Compound Name2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine
PubChem CID89276515
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine
SMILESCN1CC2C=CCCC2C=N1
InChIInChI=1S/C9H14N2/c1-11-7-9-5-3-2-4-8(9)6-10-11/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyZMQLAEIXCBFCKG-UHFFFAOYSA-N
XLogP1.50
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.50
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 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine?
The IUPAC name of 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine (CID 89276515) is 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine.
What is the SMILES notation for 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine?
The canonical SMILES for 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine is CN1CC2C=CCCC2C=N1.
What is the InChIKey of 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine?
The InChIKey is ZMQLAEIXCBFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-11-7-9-5-3-2-4-8(9)6-10-11/h3,5-6,8-9H,2,4,7H2,1H3.
What are the key properties of 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine?
2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine has a molecular weight of 150.22 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4a,5,6,8a-tetrahydro-1H-phthalazine is sourced from PubChem (CID 89276515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).