4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C18H19N3O4 — CID 135588934

IUPAC4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C18H19N3O4/c1-18(2,3)14-6-4-12(5-7-14)17(23)20-19-11-13-10-15(21(24)25)8-9-16(13)22/h4-11,22H,1-3H3,(H,20,23)/b19-11+
InChIKeyCCPXVMOWXSPPCT-YBFXNURJSA-N
MW341.37 g/mol
LogP3.36
Rot. Bonds4

About 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135588934) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135588934
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C18H19N3O4/c1-18(2,3)14-6-4-12(5-7-14)17(23)20-19-11-13-10-15(21(24)25)8-9-16(13)22/h4-11,22H,1-3H3,(H,20,23)/b19-11+
InChIKeyCCPXVMOWXSPPCT-YBFXNURJSA-N
XLogP3.36
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.36
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Nitro-benzoic acid (2-hydroxy-benzylidene)-hydrazide
CID 3094002
2-hydroxy-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135642278
Pkumdl-WQ-2101
CID 135403154
N'-[(1E)-(2-Hydroxy-5-nitrophenyl)methylidene]adamantane-1-carbohydrazide
CID 86261287
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]naphthalene-1-carbohydrazide
CID 135403159
N'-(2-hydroxy-5-nitrobenzylidene)-4-nitrobenzohydrazide
CID 86261394
4-hydroxy-N'-[1-(3-nitrophenyl)ethylidene]benzohydrazide
CID 5402794
N'-{2-hydroxy-5-nitrobenzylidene}cyclohexanecarbohydrazide
CID 135401405
N'-(2-hydroxy-5-nitrobenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135421588
2-hydroxy-N'-(4-nitrobenzylidene)benzohydrazide
CID 6870740
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 3336159
3,4-dihydroxy-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135403140

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 135588934) is 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is CC(C)(C)c1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is CCPXVMOWXSPPCT-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(2,3)14-6-4-12(5-7-14)17(23)20-19-11-13-10-15(21(24)25)8-9-16(13)22/h4-11,22H,1-3H3,(H,20,23)/b19-11+.
What are the key properties of 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 341.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135588934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).