(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile

C17H14BrN3O5 — CID 87244652

IUPAC(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCc1c(C)c(C)[n+]([O-])c(Br)c1/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O5/c1-8-9(2)15(17(18)20(24)10(8)3)12(7-19)4-11-5-13(21(25)26)16(23)14(22)6-11/h4-6,22-23H,1-3H3/b12-4+
InChIKeyJHWOXZVFRIWKPT-UUILKARUSA-N
MW420.22 g/mol
LogP3.39
Rot. Bonds3

About (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile

(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 87244652) has the molecular formula C17H14BrN3O5 and a molecular weight of 420.22 g/mol. Its IUPAC name is (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID87244652
Molecular FormulaC17H14BrN3O5
Molecular Weight420.22 g/mol
Exact Mass419.01
IUPAC Name(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCc1c(C)c(C)[n+]([O-])c(Br)c1/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O5/c1-8-9(2)15(17(18)20(24)10(8)3)12(7-19)4-11-5-13(21(25)26)16(23)14(22)6-11/h4-6,22-23H,1-3H3/b12-4+
InChIKeyJHWOXZVFRIWKPT-UUILKARUSA-N
XLogP3.39
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

(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
3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 67037476
(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-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
CID 68705760
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 67036819
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
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
CID 143526344
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
CID 143608893
(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 69253879

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (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) is (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is Cc1c(C)c(C)[n+]([O-])c(Br)c1/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is JHWOXZVFRIWKPT-UUILKARUSA-N. The full InChI is InChI=1S/C17H14BrN3O5/c1-8-9(2)15(17(18)20(24)10(8)3)12(7-19)4-11-5-13(21(25)26)16(23)14(22)6-11/h4-6,22-23H,1-3H3/b12-4+.
What are the key properties of (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 420.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 87244652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).