3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile

C16H10F3N3O5 — CID 67037476

About 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile

3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile (PubChem CID 67037476) has the molecular formula C16H10F3N3O5 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
• PubChem CID: 67037476
• Molecular Formula: C16H10F3N3O5
• Molecular Weight: 381.27 g/mol
• Exact Mass: 381.06
• IUPAC Name: 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
• SMILES: Cc1c(C(C#N)=Cc2cc(O)c(O)c([N+](=O)[O-])c2)ccc(C(F)(F)F)[n+]1[O-]
• InChI: InChI=1S/C16H10F3N3O5/c1-8-11(2-3-14(21(8)25)16(17,18)19)10(7-20)4-9-5-12(22(26)27)15(24)13(23)6-9/h2-6,23-24H,1H3
• InChIKey: OUYHNBZZJGKFHK-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 134.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.27
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?

The IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile (CID 67037476) is 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?

The canonical SMILES for 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile is Cc1c(C(C#N)=Cc2cc(O)c(O)c([N+](=O)[O-])c2)ccc(C(F)(F)F)[n+]1[O-].

What is the InChIKey of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?

The InChIKey is OUYHNBZZJGKFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O5/c1-8-11(2-3-14(21(8)25)16(17,18)19)10(7-20)4-9-5-12(22(26)27)15(24)13(23)6-9/h2-6,23-24H,1H3.

What are the key properties of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile?

3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile has a molecular weight of 381.27 g/mol, XLogP of 3.03, 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-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile is sourced from PubChem (CID 67037476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).