N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide

C13H11N3O4 — CID 135607746

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H11N3O4/c17-11-4-3-9(12(18)6-11)7-14-15-13(19)10-2-1-5-16(20)8-10/h1-8,17-18H,(H,15,19)/b14-7+
InChIKeyLSMXENMWJLCOOH-VGOFMYFVSA-N
MW273.25 g/mol
LogP0.50
Rot. Bonds3

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 135607746) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID135607746
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H11N3O4/c17-11-4-3-9(12(18)6-11)7-14-15-13(19)10-2-1-5-16(20)8-10/h1-8,17-18H,(H,15,19)/b14-7+
InChIKeyLSMXENMWJLCOOH-VGOFMYFVSA-N
XLogP0.50
TPSA108.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Salinazid
CID 135400471
Isonicotinic acid (2,4-dihydroxy-benzylidene)-hydrazide
CID 135400282
Flavoteben
CID 135400468
N'-[(E)-(2,4-dimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 9571166
Salicylaldehyde isonicotinoyl hydrazone
CID 10323
N'-[(1e)-(3,5-Dibromo-2,4-Dihydroxyphenyl)methylene]nicotinohydrazide
CID 135459112
Nicotinamide, N-(2,4-dihydroxybenzylidenehydrazinocarbonylmethyl)-
CID 135635735
4-hydroxy-N'-[(E)-pyridin-3-ylmethylidene]benzohydrazide
CID 6862721
3,4,5-trihydroxy-N'-[(1E)-pyridin-3-ylmethylene]benzohydrazide
CID 9615897
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135533081
N'-[1-(2-hydroxyphenyl)ethylidene]isonicotinohydrazide
CID 135408522
Acroteben
CID 5351737

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide (CID 135607746) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide is O=C(N/N=C/c1ccc(O)cc1O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is LSMXENMWJLCOOH-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-11-4-3-9(12(18)6-11)7-14-15-13(19)10-2-1-5-16(20)8-10/h1-8,17-18H,(H,15,19)/b14-7+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 273.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 135607746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).