2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione

C14H12F3NO4 — CID 18755551

IUPAC2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc(C(F)(F)F)[n+]1[O-]
InChIInChI=1S/C14H12F3NO4/c1-7-8(5-6-11(18(7)22)14(15,16)17)13(21)12-9(19)3-2-4-10(12)20/h5-6,21H,2-4H2,1H3
InChIKeyGCPNXCUOBYWIDM-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.24
Rot. Bonds1

About 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione

2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione (PubChem CID 18755551) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione
PubChem CID18755551
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc(C(F)(F)F)[n+]1[O-]
InChIInChI=1S/C14H12F3NO4/c1-7-8(5-6-11(18(7)22)14(15,16)17)13(21)12-9(19)3-2-4-10(12)20/h5-6,21H,2-4H2,1H3
InChIKeyGCPNXCUOBYWIDM-UHFFFAOYSA-N
XLogP2.24
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione
CID 137429010
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 20749431
2-[hydroxy-[5-methyl-4-oxo-3-phenyl-2-(trifluoromethyl)quinazolin-6-yl]methylidene]cyclohexane-1,3-dione
CID 163321780
2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione
CID 58924999
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403532
2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione
CID 21133782
2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione
CID 175596266
2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide
CID 58403523
2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione
CID 164890171
1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea
CID 21057627
2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione
CID 155683166
2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 171714296

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione (CID 18755551) is 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc(C(F)(F)F)[n+]1[O-].
What is the InChIKey of 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione?
The InChIKey is GCPNXCUOBYWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-7-8(5-6-11(18(7)22)14(15,16)17)13(21)12-9(19)3-2-4-10(12)20/h5-6,21H,2-4H2,1H3.
What are the key properties of 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione has a molecular weight of 315.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 18755551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).