2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C17H16Br2N4O5 — CID 135492212

IUPAC2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2c(Br)cc(C)cc2Br)c1O
InChIInChI=1S/C17H16Br2N4O5/c1-9-3-12(18)16(13(19)4-9)20-8-15(24)22-21-7-10-5-11(23(26)27)6-14(28-2)17(10)25/h3-7,20,25H,8H2,1-2H3,(H,22,24)/b21-7+
InChIKeyGULNLSBVBLAIBS-QPSGOUHRSA-N
MW516.15 g/mol
LogP3.70
Rot. Bonds7

About 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135492212) has the molecular formula C17H16Br2N4O5 and a molecular weight of 516.15 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135492212
Molecular FormulaC17H16Br2N4O5
Molecular Weight516.15 g/mol
Exact Mass513.95
IUPAC Name2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2c(Br)cc(C)cc2Br)c1O
InChIInChI=1S/C17H16Br2N4O5/c1-9-3-12(18)16(13(19)4-9)20-8-15(24)22-21-7-10-5-11(23(26)27)6-14(28-2)17(10)25/h3-7,20,25H,8H2,1-2H3,(H,22,24)/b21-7+
InChIKeyGULNLSBVBLAIBS-QPSGOUHRSA-N
XLogP3.70
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.15
LogP ≤ 53.70
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'-[(1E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135497963
N'-[(E)-(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-[(2-methylphenyl)amino]propanehydrazide
CID 135517022
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136101948
2-[(4-bromophenyl)amino]-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)acetohydrazide
CID 135411352
2-[(3-Chlorophenyl)amino]-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135957589
2-[(2,6-Dibromo-4-methylphenyl)amino]-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135479355
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 5072786
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-[(4-methylphenyl)amino]acetohydrazide (non-preferred name)
CID 135419902
N'-(4-hydroxy-3-methoxy-5-nitrobenzylidene)-2-[(4-methylphenyl)amino]acetohydrazide
CID 135446562
N-(4-bromophenyl)-4-[2-(2-hydroxy-3-methoxy-5-nitrobenzylidene)hydrazino]-4-oxobutanamide
CID 135492203
N'-(5-bromo-2-hydroxy-3-methoxybenzylidene)-2-[(4-methylphenyl)amino]acetohydrazide
CID 135541700
N'-[(Z)-(3-Ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-[(2-methylphenyl)amino]acetohydrazide
CID 135957333

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135492212) is 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2c(Br)cc(C)cc2Br)c1O.
What is the InChIKey of 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is GULNLSBVBLAIBS-QPSGOUHRSA-N. The full InChI is InChI=1S/C17H16Br2N4O5/c1-9-3-12(18)16(13(19)4-9)20-8-15(24)22-21-7-10-5-11(23(26)27)6-14(28-2)17(10)25/h3-7,20,25H,8H2,1-2H3,(H,22,24)/b21-7+.
What are the key properties of 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 516.15 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135492212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).