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

C9H12N2 — CID 90960127

IUPAC4-methyl-1,5,8,8a-tetrahydrophthalazine
SMILESCC1=C2CC=CCC2CN=N1
InChIInChI=1S/C9H12N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-3,8H,4-6H2,1H3
InChIKeyVDTMRAAEFXILNN-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.69
Rot. Bonds

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

4-methyl-1,5,8,8a-tetrahydrophthalazine (PubChem CID 90960127) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-methyl-1,5,8,8a-tetrahydrophthalazine.

Molecular Properties

Compound Name4-methyl-1,5,8,8a-tetrahydrophthalazine
PubChem CID90960127
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-methyl-1,5,8,8a-tetrahydrophthalazine
SMILESCC1=C2CC=CCC2CN=N1
InChIInChI=1S/C9H12N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-3,8H,4-6H2,1H3
InChIKeyVDTMRAAEFXILNN-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4,4a,5,8,8a-Hexahydrocinnoline
CID 56981779
3,4,4a,7,8,8a-Hexahydrocinnoline
CID 90874658
3,4,4a,5,6,8a-Hexahydrocinnoline
CID 91560605
3,4,4a,5,6,7-Hexahydrocinnoline
CID 123195674
7-Methyl-3,4,5,6,7,8-hexahydrocinnoline
CID 139458636
5-Ethyl-4a,5,6,7-tetrahydrocinnoline
CID 143336379
8-Methyl-4a,5,8,8a-tetrahydrocinnoline
CID 175635845
2-Azido-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 130004643
(4R)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 130641048

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,5,8,8a-tetrahydrophthalazine?
The IUPAC name of 4-methyl-1,5,8,8a-tetrahydrophthalazine (CID 90960127) is 4-methyl-1,5,8,8a-tetrahydrophthalazine.
What is the SMILES notation for 4-methyl-1,5,8,8a-tetrahydrophthalazine?
The canonical SMILES for 4-methyl-1,5,8,8a-tetrahydrophthalazine is CC1=C2CC=CCC2CN=N1.
What is the InChIKey of 4-methyl-1,5,8,8a-tetrahydrophthalazine?
The InChIKey is VDTMRAAEFXILNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-3,8H,4-6H2,1H3.
What are the key properties of 4-methyl-1,5,8,8a-tetrahydrophthalazine?
4-methyl-1,5,8,8a-tetrahydrophthalazine has a molecular weight of 148.21 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,5,8,8a-tetrahydrophthalazine is sourced from PubChem (CID 90960127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).