5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

C12H10ClF3N2O — CID 67910277

IUPAC5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCC1(Cl)C=CN(c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C12H10ClF3N2O/c1-11(13)5-6-18(17-10(11)19)9-4-2-3-8(7-9)12(14,15)16/h2-7H,1H3,(H,17,19)
InChIKeyZDTGNDLCQQDUJK-UHFFFAOYSA-N
MW290.67 g/mol
LogP3.07
Rot. Bonds1

About 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (PubChem CID 67910277) has the molecular formula C12H10ClF3N2O and a molecular weight of 290.67 g/mol. Its IUPAC name is 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
PubChem CID67910277
Molecular FormulaC12H10ClF3N2O
Molecular Weight290.67 g/mol
Exact Mass290.04
IUPAC Name5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCC1(Cl)C=CN(c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C12H10ClF3N2O/c1-11(13)5-6-18(17-10(11)19)9-4-2-3-8(7-9)12(14,15)16/h2-7H,1H3,(H,17,19)
InChIKeyZDTGNDLCQQDUJK-UHFFFAOYSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone
CID 141362010
3,4,4-trimethyl-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57067232
4-methyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
CID 134116227
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
7-chloro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 117206797
9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62713403
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
2-[4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-yl]acetic acid
CID 115064614
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
(5S)-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 30121383
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (CID 67910277) is 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is CC1(Cl)C=CN(c2cccc(C(F)(F)F)c2)NC1=O.
What is the InChIKey of 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The InChIKey is ZDTGNDLCQQDUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O/c1-11(13)5-6-18(17-10(11)19)9-4-2-3-8(7-9)12(14,15)16/h2-7H,1H3,(H,17,19).
What are the key properties of 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one has a molecular weight of 290.67 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 67910277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).