3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C14H11N3O6 — CID 135403140

IUPAC3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11N3O6/c18-11-4-2-10(17(22)23)5-9(11)7-15-16-14(21)8-1-3-12(19)13(20)6-8/h1-7,18-20H,(H,16,21)/b15-7+
InChIKeyNSIHMTUHUCNWSO-VIZOYTHASA-N
MW317.26 g/mol
LogP1.48
Rot. Bonds4

About 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135403140) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135403140
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Name3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11N3O6/c18-11-4-2-10(17(22)23)5-9(11)7-15-16-14(21)8-1-3-12(19)13(20)6-8/h1-7,18-20H,(H,16,21)/b15-7+
InChIKeyNSIHMTUHUCNWSO-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_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
3-Nitro-benzoic acid (2-hydroxy-benzylidene)-hydrazide
CID 3094002
Pkumdl-WQ-2101
CID 135403154
N'-(2-hydroxy-5-nitrobenzylidene)-4-nitrobenzohydrazide
CID 86261394
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
4-hydroxy-N'-[1-(3-nitrophenyl)ethylidene]benzohydrazide
CID 5402794
3,4,5-trihydroxy-N'-[(1Z)-1-(4-nitrophenyl)ethylidene]benzohydrazide
CID 6009770
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
N'-{2-hydroxy-5-nitrobenzylidene}cyclohexanecarbohydrazide
CID 135401405
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135479471
N'-(2,3-dihydroxybenzylidene)-4-hydroxybenzohydrazide
CID 135403134
2-hydroxy-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135641153

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 135403140) is 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is NSIHMTUHUCNWSO-VIZOYTHASA-N. The full InChI is InChI=1S/C14H11N3O6/c18-11-4-2-10(17(22)23)5-9(11)7-15-16-14(21)8-1-3-12(19)13(20)6-8/h1-7,18-20H,(H,16,21)/b15-7+.
What are the key properties of 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
3,4-dihydroxy-N-[(E)-(2-hydroxy-5-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 3,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135403140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).