(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine

C9H11N3O3 — CID 54792418

IUPAC(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
SMILESCCN/C=C/c1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O3/c1-2-10-5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7,10H,2H2,1H3/b5-3+
InChIKeyOPMCYXXLPDNWBT-HWKANZROSA-N
MW209.21 g/mol
LogP0.81
Rot. Bonds4

About (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine

(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine (PubChem CID 54792418) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine.

Molecular Properties

Compound Name(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
PubChem CID54792418
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
SMILESCCN/C=C/c1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O3/c1-2-10-5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7,10H,2H2,1H3/b5-3+
InChIKeyOPMCYXXLPDNWBT-HWKANZROSA-N
XLogP0.81
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
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

(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 56777234
4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
CID 124804679
3-bromo-4-nitro-1-oxidopyridin-1-ium
CID 548521
3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
CID 21294242
CID 70328836
CID 70328836
9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
CID 169469927
ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
CID 117059633
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine
CID 118364709
ethanol;2-nitrobenzaldehyde
CID 175129011
1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene
CID 69429049
3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
CID 11771054

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
The IUPAC name of (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine (CID 54792418) is (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine.
What is the SMILES notation for (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
The canonical SMILES for (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine is CCN/C=C/c1c[n+]([O-])ccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
The InChIKey is OPMCYXXLPDNWBT-HWKANZROSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-2-10-5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7,10H,2H2,1H3/b5-3+.
What are the key properties of (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine?
(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine has a molecular weight of 209.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine is sourced from PubChem (CID 54792418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).