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

C14H11N3O5 — CID 136690187

IUPAC4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIInChI=1S/C14H11N3O5/c18-11-4-2-10(3-5-11)14(20)16-15-8-9-1-6-13(19)12(7-9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+
InChIKeyDYUVGHWPIOBRAS-OVCLIPMQSA-N
MW301.26 g/mol
LogP1.77
Rot. Bonds4

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

4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 136690187) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID136690187
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIInChI=1S/C14H11N3O5/c18-11-4-2-10(3-5-11)14(20)16-15-8-9-1-6-13(19)12(7-9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+
InChIKeyDYUVGHWPIOBRAS-OVCLIPMQSA-N
XLogP1.77
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 136690187) is 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is DYUVGHWPIOBRAS-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-11-4-2-10(3-5-11)14(20)16-15-8-9-1-6-13(19)12(7-9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+.
What are the key properties of 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 301.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 136690187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).