2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol

C14H16N4O2 — CID 91103667

IUPAC2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol
SMILESCN(CCO)c1ccc(/N=N/c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C14H16N4O2/c1-17(9-10-19)14-6-4-12(5-7-14)15-16-13-3-2-8-18(20)11-13/h2-8,11,19H,9-10H2,1H3/b16-15+
InChIKeyGAIWGJAPWVGPPL-FOCLMDBBSA-N
MW272.31 g/mol
LogP2.16
Rot. Bonds5

About 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol

2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol (PubChem CID 91103667) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol
PubChem CID91103667
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol
SMILESCN(CCO)c1ccc(/N=N/c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C14H16N4O2/c1-17(9-10-19)14-6-4-12(5-7-14)15-16-13-3-2-8-18(20)11-13/h2-8,11,19H,9-10H2,1H3/b16-15+
InChIKeyGAIWGJAPWVGPPL-FOCLMDBBSA-N
XLogP2.16
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol (CID 91103667) is 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol is CN(CCO)c1ccc(/N=N/c2ccc[n+]([O-])c2)cc1.
What is the InChIKey of 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol?
The InChIKey is GAIWGJAPWVGPPL-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17(9-10-19)14-6-4-12(5-7-14)15-16-13-3-2-8-18(20)11-13/h2-8,11,19H,9-10H2,1H3/b16-15+.
What are the key properties of 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol?
2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol has a molecular weight of 272.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol is sourced from PubChem (CID 91103667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).