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

C15H8F3N3O5 — CID 69253879

IUPAC(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cc(C(F)(F)F)c[n+]([O-])c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8F3N3O5/c16-15(17,18)11-2-8(6-20(24)7-11)1-10(5-19)9-3-12(21(25)26)14(23)13(22)4-9/h1-4,6-7,22-23H/b10-1-
InChIKeyIJYHZFBAPGCJBH-LAFDYMOFSA-N
MW367.24 g/mol
LogP2.72
Rot. Bonds3

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

(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile (PubChem CID 69253879) has the molecular formula C15H8F3N3O5 and a molecular weight of 367.24 g/mol. Its IUPAC name is (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
PubChem CID69253879
Molecular FormulaC15H8F3N3O5
Molecular Weight367.24 g/mol
Exact Mass367.04
IUPAC Name(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cc(C(F)(F)F)c[n+]([O-])c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8F3N3O5/c16-15(17,18)11-2-8(6-20(24)7-11)1-10(5-19)9-3-12(21(25)26)14(23)13(22)4-9/h1-4,6-7,22-23H/b10-1-
InChIKeyIJYHZFBAPGCJBH-LAFDYMOFSA-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

3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 67036819
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile
CID 145215170
3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 67037476
3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
CID 68705760
3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol
CID 67499833
3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol
CID 67037023
(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
CID 87244652
(Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
CID 87244595
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile (CID 69253879) is (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile is N#C/C(=C/c1cc(C(F)(F)F)c[n+]([O-])c1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
The InChIKey is IJYHZFBAPGCJBH-LAFDYMOFSA-N. The full InChI is InChI=1S/C15H8F3N3O5/c16-15(17,18)11-2-8(6-20(24)7-11)1-10(5-19)9-3-12(21(25)26)14(23)13(22)4-9/h1-4,6-7,22-23H/b10-1-.
What are the key properties of (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?
(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(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 (E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile is sourced from PubChem (CID 69253879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).