N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide

C16H14BrN3O6 — CID 5009007

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
SMILESCOc1cc(C=NNC(=O)COc2cccc([N+](=O)[O-])c2)cc(Br)c1O
InChIInChI=1S/C16H14BrN3O6/c1-25-14-6-10(5-13(17)16(14)22)8-18-19-15(21)9-26-12-4-2-3-11(7-12)20(23)24/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyVMZFZQLGKZMMHV-UHFFFAOYSA-N
MW424.21 g/mol
LogP2.60
Rot. Bonds7

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide (PubChem CID 5009007) has the molecular formula C16H14BrN3O6 and a molecular weight of 424.21 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
PubChem CID5009007
Molecular FormulaC16H14BrN3O6
Molecular Weight424.21 g/mol
Exact Mass423.01
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
SMILESCOc1cc(C=NNC(=O)COc2cccc([N+](=O)[O-])c2)cc(Br)c1O
InChIInChI=1S/C16H14BrN3O6/c1-25-14-6-10(5-13(17)16(14)22)8-18-19-15(21)9-26-12-4-2-3-11(7-12)20(23)24/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyVMZFZQLGKZMMHV-UHFFFAOYSA-N
XLogP2.60
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136844887
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 135610830
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
CID 135468612
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 758737
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide
CID 135900725

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide (CID 5009007) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide is COc1cc(C=NNC(=O)COc2cccc([N+](=O)[O-])c2)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide?
The InChIKey is VMZFZQLGKZMMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O6/c1-25-14-6-10(5-13(17)16(14)22)8-18-19-15(21)9-26-12-4-2-3-11(7-12)20(23)24/h2-8,22H,9H2,1H3,(H,19,21).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide has a molecular weight of 424.21 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 5009007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).