N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

C13H11N3O3 — CID 135760739

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H11N3O3/c17-12-4-2-1-3-11(12)9-14-15-13(18)10-5-7-16(19)8-6-10/h1-9,17H,(H,15,18)/b14-9+
InChIKeyUSUPRAKYGXUILQ-NTEUORMPSA-N
MW257.25 g/mol
LogP0.79
Rot. Bonds3

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 135760739) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID135760739
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H11N3O3/c17-12-4-2-1-3-11(12)9-14-15-13(18)10-5-7-16(19)8-6-10/h1-9,17H,(H,15,18)/b14-9+
InChIKeyUSUPRAKYGXUILQ-NTEUORMPSA-N
XLogP0.79
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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N'-(4-(diethylamino)-2-hydroxybenzylidene)isonicotinohydrazide
CID 135400298
Flavoteben
CID 135400468
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]pyridine-4-carbohydrazide
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N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 5390727
Salicylaldehyde isonicotinoyl hydrazone
CID 10323
2-Hydroxy-1-naphthylaldehyde isonicotinoyl hydrazone
CID 135408575
N'-[(2-hydroxynaphthalen-1-yl)methylidene]pyridine-4-carbohydrazide
CID 4491
(E)-1-(2-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5356048
4-hydroxy-N'-[(E)-pyridin-3-ylmethylidene]benzohydrazide
CID 6862721

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (CID 135760739) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is O=C(N/N=C/c1ccccc1O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is USUPRAKYGXUILQ-NTEUORMPSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-12-4-2-1-3-11(12)9-14-15-13(18)10-5-7-16(19)8-6-10/h1-9,17H,(H,15,18)/b14-9+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 257.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 135760739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).