2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

C17H15BrClN3O4 — CID 19207826

IUPAC2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(Br)c(C)c1Cl
InChIInChI=1S/C17H15BrClN3O4/c1-10-6-14(16(18)11(2)17(10)19)26-9-15(23)21-20-8-12-4-3-5-13(7-12)22(24)25/h3-8H,9H2,1-2H3,(H,21,23)/b20-8+
InChIKeyIQDCZPWBIFYQHK-DNTJNYDQSA-N
MW440.68 g/mol
LogP4.16
Rot. Bonds6

About 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 19207826) has the molecular formula C17H15BrClN3O4 and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID19207826
Molecular FormulaC17H15BrClN3O4
Molecular Weight440.68 g/mol
Exact Mass438.99
IUPAC Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(Br)c(C)c1Cl
InChIInChI=1S/C17H15BrClN3O4/c1-10-6-14(16(18)11(2)17(10)19)26-9-15(23)21-20-8-12-4-3-5-13(7-12)22(24)25/h3-8H,9H2,1-2H3,(H,21,23)/b20-8+
InChIKeyIQDCZPWBIFYQHK-DNTJNYDQSA-N
XLogP4.16
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19207867
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19202538
2-(4-chlorophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6870633
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19189609
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 19207892
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19207863
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]acetamide
CID 19207893
2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 19207826) is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(Br)c(C)c1Cl.
What is the InChIKey of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is IQDCZPWBIFYQHK-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H15BrClN3O4/c1-10-6-14(16(18)11(2)17(10)19)26-9-15(23)21-20-8-12-4-3-5-13(7-12)22(24)25/h3-8H,9H2,1-2H3,(H,21,23)/b20-8+.
What are the key properties of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 440.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 19207826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).