N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide

C13H11N3O4 — CID 135683429

IUPACN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1cccnc1
InChIInChI=1S/C13H11N3O4/c17-10-4-3-8(11(18)12(10)19)7-15-16-13(20)9-2-1-5-14-6-9/h1-7,17-19H,(H,16,20)/b15-7+
InChIKeyJSZLDJJJBLUCEC-VIZOYTHASA-N
MW273.25 g/mol
LogP0.96
Rot. Bonds3

About N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 135683429) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID135683429
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1cccnc1
InChIInChI=1S/C13H11N3O4/c17-10-4-3-8(11(18)12(10)19)7-15-16-13(20)9-2-1-5-14-6-9/h1-7,17-19H,(H,16,20)/b15-7+
InChIKeyJSZLDJJJBLUCEC-VIZOYTHASA-N
XLogP0.96
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Salinazid
CID 135400471
Isonicotinic acid (2,4-dihydroxy-benzylidene)-hydrazide
CID 135400282
N'-(3-Ethoxy-2-hydroxybenzylidene)nicotinohydrazide
CID 135533166
Flavoteben
CID 135400468
Salicylaldehyde isonicotinoyl hydrazone
CID 10323
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135642283
N'-[(1e)-(3,5-Dibromo-2,4-Dihydroxyphenyl)methylene]nicotinohydrazide
CID 135459112
Nicotinamide, N-(2,4-dihydroxybenzylidenehydrazinocarbonylmethyl)-
CID 135635735
3,4,5-trihydroxy-N'-[(1E)-pyridin-3-ylmethylene]benzohydrazide
CID 9615897
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]pyridine-3-carbohydrazide
CID 135604370
Acroteben
CID 5351737
Nsc51353
CID 242591

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 135683429) is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1ccc(O)c(O)c1O)c1cccnc1.
What is the InChIKey of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is JSZLDJJJBLUCEC-VIZOYTHASA-N. The full InChI is InChI=1S/C13H11N3O4/c17-10-4-3-8(11(18)12(10)19)7-15-16-13(20)9-2-1-5-14-6-9/h1-7,17-19H,(H,16,20)/b15-7+.
What are the key properties of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 273.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 135683429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).