[3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C19H14F2N2O2 — CID 24745781

IUPAC[3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C19H14F2N2O2/c1-11-4-2-3-5-13(11)18-17(22)15(8-9-23(18)25)19(24)14-7-6-12(20)10-16(14)21/h2-10H,22H2,1H3
InChIKeyLTGBWAXSDFOJNJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.39
Rot. Bonds3

About [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24745781) has the molecular formula C19H14F2N2O2 and a molecular weight of 340.33 g/mol. Its IUPAC name is [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24745781
Molecular FormulaC19H14F2N2O2
Molecular Weight340.33 g/mol
Exact Mass340.10
IUPAC Name[3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C19H14F2N2O2/c1-11-4-2-3-5-13(11)18-17(22)15(8-9-23(18)25)19(24)14-7-6-12(20)10-16(14)21/h2-10H,22H2,1H3
InChIKeyLTGBWAXSDFOJNJ-UHFFFAOYSA-N
XLogP3.39
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24745781) is [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is LTGBWAXSDFOJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O2/c1-11-4-2-3-5-13(11)18-17(22)15(8-9-23(18)25)19(24)14-7-6-12(20)10-16(14)21/h2-10H,22H2,1H3.
What are the key properties of [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 340.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).