N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide

C16H18N2O2 — CID 50740025

IUPACN-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-3-12(2)13-7-9-14(10-8-13)17-16(19)15-6-4-5-11-18(15)20/h4-12H,3H2,1-2H3,(H,17,19)
InChIKeyNGLBPJRSBQORBU-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.09
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide

N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 50740025) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID50740025
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-3-12(2)13-7-9-14(10-8-13)17-16(19)15-6-4-5-11-18(15)20/h4-12H,3H2,1-2H3,(H,17,19)
InChIKeyNGLBPJRSBQORBU-UHFFFAOYSA-N
XLogP3.09
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide (CID 50740025) is N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide is CCC(C)c1ccc(NC(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is NGLBPJRSBQORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-12(2)13-7-9-14(10-8-13)17-16(19)15-6-4-5-11-18(15)20/h4-12H,3H2,1-2H3,(H,17,19).
What are the key properties of N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 50740025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).