(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine

C9H11N3O3 — CID 56777234

IUPAC(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
SMILESCN(C)/C=C\c1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O3/c1-10(2)5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7H,1-2H3/b5-3-
InChIKeyFGBBTNYRURUPDI-HYXAFXHYSA-N
MW209.21 g/mol
LogP0.76
Rot. Bonds3

About (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine

(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine (PubChem CID 56777234) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine.

Molecular Properties

Compound Name(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
PubChem CID56777234
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
SMILESCN(C)/C=C\c1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O3/c1-10(2)5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7H,1-2H3/b5-3-
InChIKeyFGBBTNYRURUPDI-HYXAFXHYSA-N
XLogP0.76
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 54792418
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
3-bromo-4-nitro-1-oxidopyridin-1-ium
CID 548521
3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
CID 21294242
(E)-2-(2-chloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 11310699
(E)-2-(2-fluoro-6-nitrophenyl)-N,N-dimethylethenamine
CID 23248110
4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
CID 124804679
2-(2-ethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 140784257
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141
N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine
CID 143093526
(E)-2-(2-bromo-3,4-dimethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 134325904

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
The IUPAC name of (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine (CID 56777234) is (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine.
What is the SMILES notation for (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
The canonical SMILES for (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine is CN(C)/C=C\c1c[n+]([O-])ccc1[N+](=O)[O-].
What is the InChIKey of (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
The InChIKey is FGBBTNYRURUPDI-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-10(2)5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7H,1-2H3/b5-3-.
What are the key properties of (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine has a molecular weight of 209.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine is sourced from PubChem (CID 56777234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).