N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

C14H13N3O4 — CID 135749819

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)ccc1O
InChIInChI=1S/C14H13N3O4/c1-21-13-8-10(2-3-12(13)18)9-15-16-14(19)11-4-6-17(20)7-5-11/h2-9,18H,1H3,(H,16,19)/b15-9+
InChIKeySRCYXKWWTFBYCB-OQLLNIDSSA-N
MW287.28 g/mol
LogP0.80
Rot. Bonds4

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 135749819) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID135749819
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)ccc1O
InChIInChI=1S/C14H13N3O4/c1-21-13-8-10(2-3-12(13)18)9-15-16-14(19)11-4-6-17(20)7-5-11/h2-9,18H,1H3,(H,16,19)/b15-9+
InChIKeySRCYXKWWTFBYCB-OQLLNIDSSA-N
XLogP0.80
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-(4'-Hydroxy-3-methoxybenzylidene)isonicotinohydrazide (3g)
CID 135412163
Opiniazide
CID 6871212
Verazide
CID 9574235
N'-(3-Ethoxy-2-hydroxybenzylidene)nicotinohydrazide
CID 135533166
Flavoteben
CID 135400468
N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 5390727
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135642283
N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyridine-3-carbohydrazide
CID 135589441
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1524003
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
Acetic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 6871707
Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (CID 135749819) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is SRCYXKWWTFBYCB-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-13-8-10(2-3-12(13)18)9-15-16-14(19)11-4-6-17(20)7-5-11/h2-9,18H,1H3,(H,16,19)/b15-9+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 287.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 135749819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).