2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide

C17H16BrN3O5 — CID 135884101

IUPAC2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)c(Br)c1
InChIInChI=1S/C17H16BrN3O5/c1-10-6-11(2)17(13(18)7-10)26-9-15(22)20-19-8-12-4-3-5-14(16(12)23)21(24)25/h3-8,23H,9H2,1-2H3,(H,20,22)/b19-8+
InChIKeyRTXBCTMMAREZLV-UFWORHAWSA-N
MW422.24 g/mol
LogP3.21
Rot. Bonds6

About 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 135884101) has the molecular formula C17H16BrN3O5 and a molecular weight of 422.24 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID135884101
Molecular FormulaC17H16BrN3O5
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)c(Br)c1
InChIInChI=1S/C17H16BrN3O5/c1-10-6-11(2)17(13(18)7-10)26-9-15(22)20-19-8-12-4-3-5-14(16(12)23)21(24)25/h3-8,23H,9H2,1-2H3,(H,20,22)/b19-8+
InChIKeyRTXBCTMMAREZLV-UFWORHAWSA-N
XLogP3.21
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135938810
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 3340138
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135822484
2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966519
[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 28628688
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7027645
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1381696

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (CID 135884101) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is Cc1cc(C)c(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is RTXBCTMMAREZLV-UFWORHAWSA-N. The full InChI is InChI=1S/C17H16BrN3O5/c1-10-6-11(2)17(13(18)7-10)26-9-15(22)20-19-8-12-4-3-5-14(16(12)23)21(24)25/h3-8,23H,9H2,1-2H3,(H,20,22)/b19-8+.
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 422.24 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135884101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).