N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C15H13BrN2O3 — CID 135642477

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H13BrN2O3/c1-21-13-8-10(7-12(16)14(13)19)9-17-18-15(20)11-5-3-2-4-6-11/h2-9,19H,1H3,(H,18,20)/b17-9+
InChIKeyMYBLPDCGQJHBGM-RQZCQDPDSA-N
MW349.18 g/mol
LogP2.93
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 135642477) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID135642477
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H13BrN2O3/c1-21-13-8-10(7-12(16)14(13)19)9-17-18-15(20)11-5-3-2-4-6-11/h2-9,19H,1H3,(H,18,20)/b17-9+
InChIKeyMYBLPDCGQJHBGM-RQZCQDPDSA-N
XLogP2.93
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(5-Bromo-2-hydroxybenzylidene)-3,4-dimethoxybenzohydrazide
CID 135558504
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-phenylacetohydrazide
CID 135536260
1-(2-Hydroxybenzoyl)-2-(2-hydroxy-3-methoxybenzal)hydrazine
CID 438716
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135420141
N'-[(5-bromo-2-methoxyphenyl)methylene]-3,4-dimethoxybenzenecarbohydrazide
CID 6893059
N'-(5-Bromo-2-hydroxybenzylidene)-4-methoxybenzohydrazide
CID 135403152
4-Hydroxy-N'-(2-hydroxy-3-methoxybenzylidene)benzohydrazide
CID 135472596
1-N,4-N-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3983721
N'-(3-bromo-4-ethoxy-5-methoxybenzylidene)benzohydrazide
CID 5453070
N'-(3-hydroxy-4-methoxybenzylidene)[1,1'-biphenyl]-4-carbohydrazide
CID 6868971
N''-[(Z)-(3-bromanyl-5-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]adamantane-1-carbohydrazide
CID 135401307

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 135642477) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is MYBLPDCGQJHBGM-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-21-13-8-10(7-12(16)14(13)19)9-17-18-15(20)11-5-3-2-4-6-11/h2-9,19H,1H3,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 349.18 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135642477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).