4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one

C12H11F3N2O — CID 162557483

IUPAC4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(=O)[nH]nc1C1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C12H11F3N2O/c1-7-5-10(18)16-17-11(7)8-3-2-4-9(6-8)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,18)
InChIKeyKNAJWFJFUITEAL-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.60
Rot. Bonds1

About 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one

4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one (PubChem CID 162557483) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one
PubChem CID162557483
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(=O)[nH]nc1C1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C12H11F3N2O/c1-7-5-10(18)16-17-11(7)8-3-2-4-9(6-8)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,18)
InChIKeyKNAJWFJFUITEAL-UHFFFAOYSA-N
XLogP2.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propan-2-yl-4-(trifluoromethyl)-1H-pyridazin-6-one
CID 138551387
4-(difluoromethyl)-3-propan-2-yl-1H-pyridazin-6-one
CID 141654353
3-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-1H-pyridazin-6-one
CID 163917233
7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 172563798
6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 64754858
5-Methyl-6-(3,3,3-trifluoropropyl)-2,3-dihydropyridazin-3-one
CID 131701596
CID 162557475
CID 162557475
6-(4,4-Difluorocyclohexyl)pyridazin-3(2H)-one
CID 177816021
3-(4-methylcyclohexen-1-yl)-1H-pyridazin-6-one
CID 156423874
4-methyl-3-(4-methylcyclohexen-1-yl)-1H-pyridazin-6-one
CID 156424013
6,8-di(propan-2-yl)-2H-cinnolin-3-one
CID 177282878
3-(2-methylpropyl)-4-propan-2-yl-1H-pyridazin-6-one
CID 114868585

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one (CID 162557483) is 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one is Cc1cc(=O)[nH]nc1C1=CC=CC(C(F)(F)F)C1.
What is the InChIKey of 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one?
The InChIKey is KNAJWFJFUITEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-7-5-10(18)16-17-11(7)8-3-2-4-9(6-8)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,18).
What are the key properties of 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one?
4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one has a molecular weight of 256.23 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 162557483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).