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

C14H11N3O6 — CID 154585120

IUPAC3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1
InChIInChI=1S/C14H11N3O6/c18-10-4-9(5-11(19)6-10)14(21)16-15-7-8-1-2-13(20)12(3-8)17(22)23/h1-7,18-20H,(H,16,21)/b15-7+
InChIKeyMCGROFKAAXXTBN-VIZOYTHASA-N
MW317.26 g/mol
LogP1.48
Rot. Bonds4

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

3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 154585120) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID154585120
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Name3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1
InChIInChI=1S/C14H11N3O6/c18-10-4-9(5-11(19)6-10)14(21)16-15-7-8-1-2-13(20)12(3-8)17(22)23/h1-7,18-20H,(H,16,21)/b15-7+
InChIKeyMCGROFKAAXXTBN-VIZOYTHASA-N
XLogP1.48
TPSA145.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.48
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 154585120) is 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1.
What is the InChIKey of 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is MCGROFKAAXXTBN-VIZOYTHASA-N. The full InChI is InChI=1S/C14H11N3O6/c18-10-4-9(5-11(19)6-10)14(21)16-15-7-8-1-2-13(20)12(3-8)17(22)23/h1-7,18-20H,(H,16,21)/b15-7+.
What are the key properties of 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 317.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 154585120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).