N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide

C21H16BrN3O5 — CID 135490346

IUPACN-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16BrN3O5/c22-17-11-14(12-18(19(17)26)25(29)30)13-23-24-20(27)21(28,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,26,28H,(H,24,27)/b23-13+
InChIKeyXTOJQIYXVKNALN-YDZHTSKRSA-N
MW470.28 g/mol
LogP3.45
Rot. Bonds6

About N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide

N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide (PubChem CID 135490346) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
PubChem CID135490346
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16BrN3O5/c22-17-11-14(12-18(19(17)26)25(29)30)13-23-24-20(27)21(28,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,26,28H,(H,24,27)/b23-13+
InChIKeyXTOJQIYXVKNALN-YDZHTSKRSA-N
XLogP3.45
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide (CID 135490346) is N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide is O=C(N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The InChIKey is XTOJQIYXVKNALN-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-17-11-14(12-18(19(17)26)25(29)30)13-23-24-20(27)21(28,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,26,28H,(H,24,27)/b23-13+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide has a molecular weight of 470.28 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide is sourced from PubChem (CID 135490346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).