N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C17H13BrF3N3O5 — CID 135521517

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C17H13BrF3N3O5/c1-29-14-7-12(18)4-10(16(14)26)8-22-23-15(25)5-9-2-3-11(17(19,20)21)6-13(9)24(27)28/h2-4,6-8,26H,5H2,1H3,(H,23,25)/b22-8+
InChIKeyBKBZUYLYUUBWOV-GZIVZEMBSA-N
MW476.21 g/mol
LogP3.78
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 135521517) has the molecular formula C17H13BrF3N3O5 and a molecular weight of 476.21 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID135521517
Molecular FormulaC17H13BrF3N3O5
Molecular Weight476.21 g/mol
Exact Mass475.00
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C17H13BrF3N3O5/c1-29-14-7-12(18)4-10(16(14)26)8-22-23-15(25)5-9-2-3-11(17(19,20)21)6-13(9)24(27)28/h2-4,6-8,26H,5H2,1H3,(H,23,25)/b22-8+
InChIKeyBKBZUYLYUUBWOV-GZIVZEMBSA-N
XLogP3.78
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.21
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 135521517) is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is COc1cc(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BKBZUYLYUUBWOV-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H13BrF3N3O5/c1-29-14-7-12(18)4-10(16(14)26)8-22-23-15(25)5-9-2-3-11(17(19,20)21)6-13(9)24(27)28/h2-4,6-8,26H,5H2,1H3,(H,23,25)/b22-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 476.21 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135521517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).