N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide

C17H16BrN3O6 — CID 5089183

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESCOc1cc(OC)c(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H16BrN3O6/c1-25-15-8-16(26-2)14(18)7-11(15)9-19-20-17(22)10-27-13-5-3-12(4-6-13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyNOAWPJOSLOQIFN-UHFFFAOYSA-N
MW438.23 g/mol
LogP2.90
Rot. Bonds8

About N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide

N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide (PubChem CID 5089183) has the molecular formula C17H16BrN3O6 and a molecular weight of 438.23 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
PubChem CID5089183
Molecular FormulaC17H16BrN3O6
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESCOc1cc(OC)c(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H16BrN3O6/c1-25-15-8-16(26-2)14(18)7-11(15)9-19-20-17(22)10-27-13-5-3-12(4-6-13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyNOAWPJOSLOQIFN-UHFFFAOYSA-N
XLogP2.90
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(5-ethoxy-2-methoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5431266
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5432415
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6109313
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(4-nitrophenoxy)-N-(propylideneamino)acetamide
CID 4617733
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 5009007
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide (CID 5089183) is N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide is COc1cc(OC)c(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The InChIKey is NOAWPJOSLOQIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O6/c1-25-15-8-16(26-2)14(18)7-11(15)9-19-20-17(22)10-27-13-5-3-12(4-6-13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide has a molecular weight of 438.23 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 5089183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).