2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide

C16H15N3O6 — CID 139078806

IUPAC2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccc(C)c2O)c1O
InChIInChI=1S/C16H15N3O6/c1-9-4-3-5-12(14(9)20)16(22)18-17-8-10-6-11(19(23)24)7-13(25-2)15(10)21/h3-8,20-21H,1-2H3,(H,18,22)/b17-8+
InChIKeyBUYTWRNHTQWZCU-CAOOACKPSA-N
MW345.31 g/mol
LogP2.09
Rot. Bonds5

About 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide

2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide (PubChem CID 139078806) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide
PubChem CID139078806
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccc(C)c2O)c1O
InChIInChI=1S/C16H15N3O6/c1-9-4-3-5-12(14(9)20)16(22)18-17-8-10-6-11(19(23)24)7-13(25-2)15(10)21/h3-8,20-21H,1-2H3,(H,18,22)/b17-8+
InChIKeyBUYTWRNHTQWZCU-CAOOACKPSA-N
XLogP2.09
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
N'-{3-ethoxy-2-hydroxy-5-nitrobenzylidene}-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135489041
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
N'-(3,4-dimethoxybenzylidene)-3-nitrobenzohydrazide
CID 6894837
N'-[(1E)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-nitrobenzohydrazide
CID 135472787
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135479471
2-hydroxy-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135613280
(Z)-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135779769
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
Methyl nzenesulfonohydrazide
CID 135433317

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide?
The IUPAC name of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide (CID 139078806) is 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccc(C)c2O)c1O.
What is the InChIKey of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide?
The InChIKey is BUYTWRNHTQWZCU-CAOOACKPSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-9-4-3-5-12(14(9)20)16(22)18-17-8-10-6-11(19(23)24)7-13(25-2)15(10)21/h3-8,20-21H,1-2H3,(H,18,22)/b17-8+.
What are the key properties of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide?
2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide has a molecular weight of 345.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 139078806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).