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

C16H11BrClN3O5 — CID 87244595

IUPAC(Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCc1c(Cl)c(C)[n+]([O-])c(Br)c1/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11BrClN3O5/c1-7-13(16(17)20(24)8(2)14(7)18)10(6-19)3-9-4-11(21(25)26)15(23)12(22)5-9/h3-5,22-23H,1-2H3/b10-3+
InChIKeyQGFXFQUPCIMVKY-XCVCLJGOSA-N
MW440.64 g/mol
LogP3.74
Rot. Bonds3

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

(Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 87244595) has the molecular formula C16H11BrClN3O5 and a molecular weight of 440.64 g/mol. Its IUPAC name is (Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID87244595
Molecular FormulaC16H11BrClN3O5
Molecular Weight440.64 g/mol
Exact Mass438.96
IUPAC Name(Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCc1c(Cl)c(C)[n+]([O-])c(Br)c1/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11BrClN3O5/c1-7-13(16(17)20(24)8(2)14(7)18)10(6-19)3-9-4-11(21(25)26)15(23)12(22)5-9/h3-5,22-23H,1-2H3/b10-3+
InChIKeyQGFXFQUPCIMVKY-XCVCLJGOSA-N
XLogP3.74
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 53.74
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-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
CID 87244652
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
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
(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)-N,N-dimethylprop-2-enamide
CID 54424215
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
CID 143526344
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile
CID 162168737
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (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) is (Z)-2-(2-bromo-5-chloro-4,6-dimethyl-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-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is Cc1c(Cl)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-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is QGFXFQUPCIMVKY-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H11BrClN3O5/c1-7-13(16(17)20(24)8(2)14(7)18)10(6-19)3-9-4-11(21(25)26)15(23)12(22)5-9/h3-5,22-23H,1-2H3/b10-3+.
What are the key properties of (Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
(Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 440.64 g/mol, XLogP of 3.74, 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-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 87244595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).