5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C16H14BrN3O4 — CID 46498065

IUPAC5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4/c1-2-24-15-8-5-12(17)9-14(15)16(21)19-18-10-11-3-6-13(7-4-11)20(22)23/h3-10H,2H2,1H3,(H,19,21)/b18-10+
InChIKeyNTYAIMSLUZPTBB-VCHYOVAHSA-N
MW392.21 g/mol
LogP3.52
Rot. Bonds6

About 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 46498065) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID46498065
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4/c1-2-24-15-8-5-12(17)9-14(15)16(21)19-18-10-11-3-6-13(7-4-11)20(22)23/h3-10H,2H2,1H3,(H,19,21)/b18-10+
InChIKeyNTYAIMSLUZPTBB-VCHYOVAHSA-N
XLogP3.52
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 46498065) is 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is NTYAIMSLUZPTBB-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c1-2-24-15-8-5-12(17)9-14(15)16(21)19-18-10-11-3-6-13(7-4-11)20(22)23/h3-10H,2H2,1H3,(H,19,21)/b18-10+.
What are the key properties of 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 392.21 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 46498065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).