N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine

C12H10FN3O3 — CID 15614713

IUPACN-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1NCc1ccc(F)cc1
InChIInChI=1S/C12H10FN3O3/c13-10-3-1-9(2-4-10)7-14-11-8-15(17)6-5-12(11)16(18)19/h1-6,8,14H,7H2
InChIKeyYAACDZIKSHRIKU-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.98
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine

N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine (PubChem CID 15614713) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine
PubChem CID15614713
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC NameN-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1NCc1ccc(F)cc1
InChIInChI=1S/C12H10FN3O3/c13-10-3-1-9(2-4-10)7-14-11-8-15(17)6-5-12(11)16(18)19/h1-6,8,14H,7H2
InChIKeyYAACDZIKSHRIKU-UHFFFAOYSA-N
XLogP1.98
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.98
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-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine (CID 15614713) is N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine is O=[N+]([O-])c1cc[n+]([O-])cc1NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine?
The InChIKey is YAACDZIKSHRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c13-10-3-1-9(2-4-10)7-14-11-8-15(17)6-5-12(11)16(18)19/h1-6,8,14H,7H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine?
N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine has a molecular weight of 263.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-nitro-1-oxidopyridin-1-ium-3-amine is sourced from PubChem (CID 15614713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).