3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide

C15H13N3O6 — CID 135673815

IUPAC3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(O)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13N3O6/c1-24-13-6-9(5-12(14(13)20)18(22)23)8-16-17-15(21)10-3-2-4-11(19)7-10/h2-8,19-20H,1H3,(H,17,21)/b16-8+
InChIKeyIXCCAUVUMUDEQR-LZYBPNLTSA-N
MW331.28 g/mol
LogP1.78
Rot. Bonds5

About 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide

3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135673815) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135673815
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(O)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13N3O6/c1-24-13-6-9(5-12(14(13)20)18(22)23)8-16-17-15(21)10-3-2-4-11(19)7-10/h2-8,19-20H,1H3,(H,17,21)/b16-8+
InChIKeyIXCCAUVUMUDEQR-LZYBPNLTSA-N
XLogP1.78
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818915
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 135757401
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 137268508
5-bromo-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 135796985
N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062726
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813860
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methoxyanilino)acetamide
CID 135725870

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide (CID 135673815) is 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2cccc(O)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is IXCCAUVUMUDEQR-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-24-13-6-9(5-12(14(13)20)18(22)23)8-16-17-15(21)10-3-2-4-11(19)7-10/h2-8,19-20H,1H3,(H,17,21)/b16-8+.
What are the key properties of 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 331.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135673815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).