N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide

C16H15N3O6 — CID 135472787

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O
InChIInChI=1S/C16H15N3O6/c1-24-13-6-10(7-14(25-2)15(13)20)9-17-18-16(21)11-4-3-5-12(8-11)19(22)23/h3-9,20H,1-2H3,(H,18,21)/b17-9+
InChIKeyUZHRZEMHYLDVFA-RQZCQDPDSA-N
MW345.31 g/mol
LogP2.08
Rot. Bonds6

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 135472787) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID135472787
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O
InChIInChI=1S/C16H15N3O6/c1-24-13-6-10(7-14(25-2)15(13)20)9-17-18-16(21)11-4-3-5-12(8-11)19(22)23/h3-9,20H,1-2H3,(H,18,21)/b17-9+
InChIKeyUZHRZEMHYLDVFA-RQZCQDPDSA-N
XLogP2.08
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
2,6-dimethoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135520006
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872491
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
4-Hydroxy-3-nitro-benzoic acid [1-[4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-phenyl]-meth-(E)-ylidene]-hydrazide
CID 44373527
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
N'-[4-(benzyloxy)-3-methoxybenzylidene]-3-nitrobenzohydrazide
CID 5339707
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
N'-(3,4-dimethoxybenzylidene)-3-nitrobenzohydrazide
CID 6894837
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 135464691
N-[1-{[2-(4-hydroxy-3,5-dimethoxybenzylidene)hydrazino]carbonyl}-2-(4-nitrophenyl)vinyl]benzamide
CID 135470812

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 135472787) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is UZHRZEMHYLDVFA-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-24-13-6-10(7-14(25-2)15(13)20)9-17-18-16(21)11-4-3-5-12(8-11)19(22)23/h3-9,20H,1-2H3,(H,18,21)/b17-9+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 345.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135472787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).