3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile

C15H8F3N3O5 — CID 67036819

IUPAC3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1c[n+]([O-])ccc1C(F)(F)F
InChIInChI=1S/C15H8F3N3O5/c16-15(17,18)11-1-2-20(24)7-10(11)9(6-19)3-8-4-12(21(25)26)14(23)13(22)5-8/h1-5,7,22-23H
InChIKeyGHVFJCDLPLRCGB-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.72
Rot. Bonds3

About 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile

3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile (PubChem CID 67036819) has the molecular formula C15H8F3N3O5 and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
PubChem CID67036819
Molecular FormulaC15H8F3N3O5
Molecular Weight367.24 g/mol
Exact Mass367.04
IUPAC Name3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1c[n+]([O-])ccc1C(F)(F)F
InChIInChI=1S/C15H8F3N3O5/c16-15(17,18)11-1-2-20(24)7-10(11)9(6-19)3-8-4-12(21(25)26)14(23)13(22)5-8/h1-5,7,22-23H
InChIKeyGHVFJCDLPLRCGB-UHFFFAOYSA-N
XLogP2.72
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.72
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-5-ylprop-2-enenitrile
CID 134463683
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 134463691
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile
CID 137283525
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile
CID 137283538
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 137283539
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrazin-2-ylprop-2-enenitrile
CID 137283544
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 137283545
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile
CID 134463688
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile
CID 137283546
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 137283547
(Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 134463681
(E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 137283529

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
The IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile (CID 67036819) is 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile is N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1c[n+]([O-])ccc1C(F)(F)F.
What is the InChIKey of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
The InChIKey is GHVFJCDLPLRCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O5/c16-15(17,18)11-1-2-20(24)7-10(11)9(6-19)3-8-4-12(21(25)26)14(23)13(22)5-8/h1-5,7,22-23H.
What are the key properties of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile has a molecular weight of 367.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile is sourced from PubChem (CID 67036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).