N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide

C15H14BrFN2O2 — CID 60506604

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-2-18(10-11-9-12(16)6-7-13(11)17)15(20)14-5-3-4-8-19(14)21/h3-9H,2,10H2,1H3
InChIKeyKPJADTBLNKSYJX-UHFFFAOYSA-N
MW353.19 g/mol
LogP2.88
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60506604) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60506604
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-2-18(10-11-9-12(16)6-7-13(11)17)15(20)14-5-3-4-8-19(14)21/h3-9H,2,10H2,1H3
InChIKeyKPJADTBLNKSYJX-UHFFFAOYSA-N
XLogP2.88
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(2-methylphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60506788
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
CID 55587717
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-sulfamoylbenzamide
CID 55586408
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-2-oxoquinoline-4-carboxamide
CID 55761321
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 120591123
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-6-oxo-1H-pyridazine-3-carboxamide
CID 86926377
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60559272
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide
CID 55593771
N-[(5-bromo-2-fluorophenyl)methyl]-2-(cyclopropylcarbamoylamino)-N-ethylacetamide
CID 51123201
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
CID 55587782
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55594340

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide (CID 60506604) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide is CCN(Cc1cc(Br)ccc1F)C(=O)c1cccc[n+]1[O-].
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is KPJADTBLNKSYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-2-18(10-11-9-12(16)6-7-13(11)17)15(20)14-5-3-4-8-19(14)21/h3-9H,2,10H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 353.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60506604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).