N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide

C16H15FN2O4 — CID 51120020

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)c1cccc[n+]1[O-]
InChIInChI=1S/C16H15FN2O4/c17-13-7-11(15-12(8-13)9-22-10-23-15)4-5-18-16(20)14-3-1-2-6-19(14)21/h1-3,6-8H,4-5,9-10H2,(H,18,20)
InChIKeyNAGNHHNHUAIFJU-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.30
Rot. Bonds4

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 51120020) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID51120020
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)c1cccc[n+]1[O-]
InChIInChI=1S/C16H15FN2O4/c17-13-7-11(15-12(8-13)9-22-10-23-15)4-5-18-16(20)14-3-1-2-6-19(14)21/h1-3,6-8H,4-5,9-10H2,(H,18,20)
InChIKeyNAGNHHNHUAIFJU-UHFFFAOYSA-N
XLogP1.30
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 51120004
2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902
3-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methoxybenzamide
CID 55663401
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 55841751
N-[2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]phenyl]thiophene-3-carboxamide
CID 55931021
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55666093
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 55665889
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55665778

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 51120020) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(NCCc1cc(F)cc2c1OCOC2)c1cccc[n+]1[O-].
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is NAGNHHNHUAIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c17-13-7-11(15-12(8-13)9-22-10-23-15)4-5-18-16(20)14-3-1-2-6-19(14)21/h1-3,6-8H,4-5,9-10H2,(H,18,20).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 318.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 51120020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).