5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol

C24H18F3N3O5 — CID 67037045

IUPAC5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
SMILESCc1cc(C(F)(F)F)c(-c2ccc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2C)c(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C24H18F3N3O5/c1-13-10-16(24(25,26)27)21(22(29(13)33)14-6-4-3-5-7-14)18-9-8-17(28(18)2)15-11-19(30(34)35)23(32)20(31)12-15/h3-12,31-32H,1-2H3
InChIKeyJQEIPSSRBPEFDC-UHFFFAOYSA-N
MW485.42 g/mol
LogP5.31
Rot. Bonds4

About 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol

5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol (PubChem CID 67037045) has the molecular formula C24H18F3N3O5 and a molecular weight of 485.42 g/mol. Its IUPAC name is 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
PubChem CID67037045
Molecular FormulaC24H18F3N3O5
Molecular Weight485.42 g/mol
Exact Mass485.12
IUPAC Name5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
SMILESCc1cc(C(F)(F)F)c(-c2ccc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2C)c(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C24H18F3N3O5/c1-13-10-16(24(25,26)27)21(22(29(13)33)14-6-4-3-5-7-14)18-9-8-17(28(18)2)15-11-19(30(34)35)23(32)20(31)12-15/h3-12,31-32H,1-2H3
InChIKeyJQEIPSSRBPEFDC-UHFFFAOYSA-N
XLogP5.31
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol
CID 141164025
5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
CID 68702452
5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol
CID 68699356
ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate
CID 67036895
5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136628039
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
CID 141042032
5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol
CID 142496951
1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
CID 2755769
3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol
CID 67037023
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
ethane;2-nitro-4-phenylphenol
CID 142062484
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol (CID 67037045) is 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol is Cc1cc(C(F)(F)F)c(-c2ccc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2C)c(-c2ccccc2)[n+]1[O-].
What is the InChIKey of 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is JQEIPSSRBPEFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O5/c1-13-10-16(24(25,26)27)21(22(29(13)33)14-6-4-3-5-7-14)18-9-8-17(28(18)2)15-11-19(30(34)35)23(32)20(31)12-15/h3-12,31-32H,1-2H3.
What are the key properties of 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 485.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 67037045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).