N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine

C11H7ClFN3O3 — CID 118364709

IUPACN-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Nc1ccc(F)cc1Cl
InChIInChI=1S/C11H7ClFN3O3/c12-8-5-7(13)1-2-9(8)14-10-6-15(17)4-3-11(10)16(18)19/h1-6,14H
InChIKeyVABIZJRHYOHHMO-UHFFFAOYSA-N
MW283.65 g/mol
LogP2.76
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine

N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine (PubChem CID 118364709) has the molecular formula C11H7ClFN3O3 and a molecular weight of 283.65 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine
PubChem CID118364709
Molecular FormulaC11H7ClFN3O3
Molecular Weight283.65 g/mol
Exact Mass283.02
IUPAC NameN-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Nc1ccc(F)cc1Cl
InChIInChI=1S/C11H7ClFN3O3/c12-8-5-7(13)1-2-9(8)14-10-6-15(17)4-3-11(10)16(18)19/h1-6,14H
InChIKeyVABIZJRHYOHHMO-UHFFFAOYSA-N
XLogP2.76
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.65
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine (CID 118364709) is N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine is O=[N+]([O-])c1cc[n+]([O-])cc1Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
The InChIKey is VABIZJRHYOHHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O3/c12-8-5-7(13)1-2-9(8)14-10-6-15(17)4-3-11(10)16(18)19/h1-6,14H.
What are the key properties of N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine has a molecular weight of 283.65 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine is sourced from PubChem (CID 118364709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).