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

C15H12BrN3O5 — CID 135615579

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1O
InChIInChI=1S/C15H12BrN3O5/c1-24-13-6-9(5-12(16)14(13)20)8-17-18-15(21)10-3-2-4-11(7-10)19(22)23/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyNOHKXFJEFFXJRB-CAOOACKPSA-N
MW394.18 g/mol
LogP2.84
Rot. Bonds5

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

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 135615579) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID135615579
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1O
InChIInChI=1S/C15H12BrN3O5/c1-24-13-6-9(5-12(16)14(13)20)8-17-18-15(21)10-3-2-4-11(7-10)19(22)23/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyNOHKXFJEFFXJRB-CAOOACKPSA-N
XLogP2.84
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 135521517
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)-2-hydroxybenzohydrazide
CID 135642476
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)benzohydrazide
CID 135642477
(2-Nitro-4-trifluoromethyl-phenyl)-acetic acid (4-allyloxy-3-bromo-5-methoxy-benzylidene)-hydrazide
CID 9594255
2-Chloro-4-nitro-benzoic acid (3-bromo-4-hydroxy-5-methoxy-benzylidene)-hydrazide
CID 135468612
N'-(3,4-Dimethoxybenzylidene)-3,5-dinitrobenzohydrazide
CID 6894806
N-[(E)-(3-hydroxy-4-phenoxy-phenyl)methyleneamino]-3-nitro-benzamide
CID 9575533

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 135615579) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is NOHKXFJEFFXJRB-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-24-13-6-9(5-12(16)14(13)20)8-17-18-15(21)10-3-2-4-11(7-10)19(22)23/h2-8,20H,1H3,(H,18,21)/b17-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 394.18 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135615579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).