N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide

C14H13BrN2O2 — CID 50739996

IUPACN-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCc1cc(Br)ccc1NC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-2-10-8-12(15)5-6-13(10)16-14(18)11-4-3-7-17(19)9-11/h3-9H,2H2,1H3,(H,16,18)
InChIKeyQQAOWFKYRHBLDS-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.90
Rot. Bonds3

About N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide

N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 50739996) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID50739996
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCc1cc(Br)ccc1NC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-2-10-8-12(15)5-6-13(10)16-14(18)11-4-3-7-17(19)9-11/h3-9H,2H2,1H3,(H,16,18)
InChIKeyQQAOWFKYRHBLDS-UHFFFAOYSA-N
XLogP2.90
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-(4-bromo-2-ethylphenyl)thiophene-3-carboxamide
CID 81003337
N-(2-ethoxyphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 47097031
N-(4-bromo-2-ethylphenyl)-3-hydroxy-4-iodobenzamide
CID 104629754
N-(4-bromo-2-ethylphenyl)-2-methylbenzamide
CID 81003246
N-(4-bromo-2-ethylphenyl)-2,3-dihydroxybenzamide
CID 114343713
N-(4-bromo-2-ethylphenyl)-3-fluoro-4-methylbenzamide
CID 81291060
2-bromo-N-(4-bromo-2-ethylphenyl)furan-3-carboxamide
CID 106852304
4-bromo-N-(4-bromo-2-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 81003777
2-bromo-N-(4-bromo-2-ethylphenyl)-3-methylbenzamide
CID 103855381
3-amino-N-(4-bromo-2-ethylphenyl)-4,5-dichlorobenzamide
CID 81289576
N-(4-bromo-2-ethylphenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 3727108
N-(4-bromo-2-ethylphenyl)-2-methylsulfanylbenzamide
CID 81035804

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide (CID 50739996) is N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide is CCc1cc(Br)ccc1NC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is QQAOWFKYRHBLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-2-10-8-12(15)5-6-13(10)16-14(18)11-4-3-7-17(19)9-11/h3-9H,2H2,1H3,(H,16,18).
What are the key properties of N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 321.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 50739996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).