2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione

C18H16N2O4 — CID 86709264

IUPAC2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione
SMILESCc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccccc2)n1
InChIInChI=1S/C18H16N2O4/c1-11-10-13(17(23)16-14(21)8-5-9-15(16)22)18(24)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10,16H,5,8-9H2,1H3
InChIKeyHAFIGVHOJWHZJZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.66
Rot. Bonds3

About 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione

2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione (PubChem CID 86709264) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione
PubChem CID86709264
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione
SMILESCc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccccc2)n1
InChIInChI=1S/C18H16N2O4/c1-11-10-13(17(23)16-14(21)8-5-9-15(16)22)18(24)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10,16H,5,8-9H2,1H3
InChIKeyHAFIGVHOJWHZJZ-UHFFFAOYSA-N
XLogP1.66
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione (CID 86709264) is 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione is Cc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccccc2)n1.
What is the InChIKey of 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione?
The InChIKey is HAFIGVHOJWHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-10-13(17(23)16-14(21)8-5-9-15(16)22)18(24)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10,16H,5,8-9H2,1H3.
What are the key properties of 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione?
2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione has a molecular weight of 324.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 86709264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).