4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

C9H12N2O — CID 86051160

IUPAC4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCC1=NNC(=O)C2CC=CCC12
InChIInChI=1S/C9H12N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-3,7-8H,4-5H2,1H3,(H,11,12)
InChIKeyBUBAPFAYZBOBJT-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.07
Rot. Bonds

About 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 86051160) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID86051160
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCC1=NNC(=O)C2CC=CCC12
InChIInChI=1S/C9H12N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-3,7-8H,4-5H2,1H3,(H,11,12)
InChIKeyBUBAPFAYZBOBJT-UHFFFAOYSA-N
XLogP1.07
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 98106786
4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 17921898
4-Prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 2730640
4-Allyl-6-methyl-4,5-dihydropyridazin-3(2H)-one
CID 13295914
2,4-Dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18732273
4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one
CID 57080960
(4aR,8aS)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 67503627
(4aS,8aR)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 67503629
4-Prop-1-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 69193772
4a,5,8,8a-tetrahydro-2H-phthalazin-1-one;hydrochloride
CID 69923901
3,4-Bis(prop-2-enyl)-1,4-dihydropyrazol-5-one
CID 70443652
4-[(3E,5E)-octa-3,5-dien-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 88386196

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 86051160) is 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is CC1=NNC(=O)C2CC=CCC12.
What is the InChIKey of 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is BUBAPFAYZBOBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-3,7-8H,4-5H2,1H3,(H,11,12).
What are the key properties of 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one has a molecular weight of 164.21 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 86051160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).