N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide

C15H13N3O5 — CID 6868965

IUPACN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C15H13N3O5/c1-23-14-6-5-10(7-13(14)19)9-16-17-15(20)11-3-2-4-12(8-11)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+
InChIKeyNZSZVVYHEFEXHX-CXUHLZMHSA-N
MW315.29 g/mol
LogP2.07
Rot. Bonds5

About N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 6868965) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID6868965
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C15H13N3O5/c1-23-14-6-5-10(7-13(14)19)9-16-17-15(20)11-3-2-4-12(8-11)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+
InChIKeyNZSZVVYHEFEXHX-CXUHLZMHSA-N
XLogP2.07
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
4-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazino]benzoic acid
CID 135412138
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
2-Methoxy-5-[2-(4-nitrophenyl)carbonohydrazonoyl]phenol
CID 9599642
[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
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872854
5-(2-{3-Nitrobenzoyl}carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6872864
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
N'-[3-(1,3-benzodioxol-5-yl)-1-methyl-2-propen-1-ylidene]-3-nitrobenzohydrazide
CID 5339694

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 6868965) is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1O.
What is the InChIKey of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is NZSZVVYHEFEXHX-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-23-14-6-5-10(7-13(14)19)9-16-17-15(20)11-3-2-4-12(8-11)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+.
What are the key properties of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6868965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).