3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile

C17H12F3N3O4 — CID 68705760

IUPAC3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
SMILESCc1cc(C(F)(F)F)c(C(C#N)=Cc2cc(O)c(O)c([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C17H12F3N3O4/c1-8-3-12(17(18,19)20)15(9(2)22-8)11(7-21)4-10-5-13(23(26)27)16(25)14(24)6-10/h3-6,24-25H,1-2H3
InChIKeyDGYPVBCMHOURON-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.10
Rot. Bonds3

About 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile

3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile (PubChem CID 68705760) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
PubChem CID68705760
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
SMILESCc1cc(C(F)(F)F)c(C(C#N)=Cc2cc(O)c(O)c([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C17H12F3N3O4/c1-8-3-12(17(18,19)20)15(9(2)22-8)11(7-21)4-10-5-13(23(26)27)16(25)14(24)6-10/h3-6,24-25H,1-2H3
InChIKeyDGYPVBCMHOURON-UHFFFAOYSA-N
XLogP4.10
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.10
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 67037476
(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)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile
CID 145215170
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 69253879
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822231
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
CID 143526344
(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 136777116

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile (CID 68705760) is 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile is Cc1cc(C(F)(F)F)c(C(C#N)=Cc2cc(O)c(O)c([N+](=O)[O-])c2)c(C)n1.
What is the InChIKey of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
The InChIKey is DGYPVBCMHOURON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-8-3-12(17(18,19)20)15(9(2)22-8)11(7-21)4-10-5-13(23(26)27)16(25)14(24)6-10/h3-6,24-25H,1-2H3.
What are the key properties of 3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile has a molecular weight of 379.29 g/mol, XLogP of 4.10, 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-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 68705760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).