N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate

C14H15N3O4 — CID 139085490

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2ccncc2)c1.O
InChIInChI=1S/C14H13N3O3.H2O/c1-20-12-2-3-13(18)11(8-12)9-16-17-14(19)10-4-6-15-7-5-10;/h2-9,18H,1H3,(H,17,19);1H2/b16-9+;
InChIKeyXVOAUWXOQQFQEZ-QOVZSLTQSA-N
MW289.29 g/mol
LogP0.74
Rot. Bonds4

About N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate (PubChem CID 139085490) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
PubChem CID139085490
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2ccncc2)c1.O
InChIInChI=1S/C14H13N3O3.H2O/c1-20-12-2-3-13(18)11(8-12)9-16-17-14(19)10-4-6-15-7-5-10;/h2-9,18H,1H3,(H,17,19);1H2/b16-9+;
InChIKeyXVOAUWXOQQFQEZ-QOVZSLTQSA-N
XLogP0.74
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate
CID 139084206
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 135867567
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 136863964
5-fluoro-2-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135959958
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate
CID 139077599
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 136766907
N-[(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 584655
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;methanol
CID 139073608
4-bromo-N-[(2-bromo-5-methoxyphenyl)methylideneamino]benzamide
CID 1245899
4-(benzenesulfonamido)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135606019
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 1369435
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 136663019

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate (CID 139085490) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate is COc1ccc(O)c(/C=N/NC(=O)c2ccncc2)c1.O.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
The InChIKey is XVOAUWXOQQFQEZ-QOVZSLTQSA-N. The full InChI is InChI=1S/C14H13N3O3.H2O/c1-20-12-2-3-13(18)11(8-12)9-16-17-14(19)10-4-6-15-7-5-10;/h2-9,18H,1H3,(H,17,19);1H2/b16-9+;.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate has a molecular weight of 289.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate is sourced from PubChem (CID 139085490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).