N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide

C15H10BrCl2N3O5 — CID 135613894

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)ccc1Cl)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H10BrCl2N3O5/c16-11-5-10(21(24)25)3-8(15(11)23)6-19-20-14(22)7-26-13-4-9(17)1-2-12(13)18/h1-6,23H,7H2,(H,20,22)/b19-6+
InChIKeyOPNRTWQGQHXGEA-KPSZGOFPSA-N
MW463.07 g/mol
LogP3.90
Rot. Bonds6

About N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide (PubChem CID 135613894) has the molecular formula C15H10BrCl2N3O5 and a molecular weight of 463.07 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
PubChem CID135613894
Molecular FormulaC15H10BrCl2N3O5
Molecular Weight463.07 g/mol
Exact Mass460.92
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)ccc1Cl)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H10BrCl2N3O5/c16-11-5-10(21(24)25)3-8(15(11)23)6-19-20-14(22)7-26-13-4-9(17)1-2-12(13)18/h1-6,23H,7H2,(H,20,22)/b19-6+
InChIKeyOPNRTWQGQHXGEA-KPSZGOFPSA-N
XLogP3.90
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.07
LogP ≤ 53.90
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

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-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135678479
2-(2-bromo-4-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4925945
2-(2,5-dichlorophenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135610802
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316822
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 135628792

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide (CID 135613894) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide is O=C(COc1cc(Cl)ccc1Cl)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?
The InChIKey is OPNRTWQGQHXGEA-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H10BrCl2N3O5/c16-11-5-10(21(24)25)3-8(15(11)23)6-19-20-14(22)7-26-13-4-9(17)1-2-12(13)18/h1-6,23H,7H2,(H,20,22)/b19-6+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide has a molecular weight of 463.07 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide is sourced from PubChem (CID 135613894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).