4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine

C8H11N3O3 — CID 124804679

IUPAC4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
SMILESCCCNc1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-2-4-9-7-6-10(12)5-3-8(7)11(13)14/h3,5-6,9H,2,4H2,1H3
InChIKeyGDKKWETYGJNTLH-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.05
Rot. Bonds4

About 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine

4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine (PubChem CID 124804679) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine.

Molecular Properties

Compound Name4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
PubChem CID124804679
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
SMILESCCCNc1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-2-4-9-7-6-10(12)5-3-8(7)11(13)14/h3,5-6,9H,2,4H2,1H3
InChIKeyGDKKWETYGJNTLH-UHFFFAOYSA-N
XLogP1.05
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.05
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

5-fluoro-2-nitro-N-propylaniline
CID 50987928
4-nitro-3-(propylamino)benzonitrile
CID 115763494
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 54792418
N-diazo-3-nitro-4-(propylamino)benzenesulfonamide
CID 121297863
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine
CID 118364709
4,5-dinitro-N-propylnaphthalen-1-amine
CID 25215565
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845650
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine?
The IUPAC name of 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine (CID 124804679) is 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine.
What is the SMILES notation for 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine?
The canonical SMILES for 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine is CCCNc1c[n+]([O-])ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine?
The InChIKey is GDKKWETYGJNTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-2-4-9-7-6-10(12)5-3-8(7)11(13)14/h3,5-6,9H,2,4H2,1H3.
What are the key properties of 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine?
4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine has a molecular weight of 197.19 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine is sourced from PubChem (CID 124804679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).