2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide

C15H14BrN3O3 — CID 2883384

IUPAC2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C15H14BrN3O3/c16-14-4-2-1-3-13(14)15(20)18-10-9-17-11-5-7-12(8-6-11)19(21)22/h1-8,17H,9-10H2,(H,18,20)
InChIKeyUXESUXUETPIGJT-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.20
Rot. Bonds6

About 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide

2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 2883384) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID2883384
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C15H14BrN3O3/c16-14-4-2-1-3-13(14)15(20)18-10-9-17-11-5-7-12(8-6-11)19(21)22/h1-8,17H,9-10H2,(H,18,20)
InChIKeyUXESUXUETPIGJT-UHFFFAOYSA-N
XLogP3.20
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide (CID 2883384) is 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is UXESUXUETPIGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c16-14-4-2-1-3-13(14)15(20)18-10-9-17-11-5-7-12(8-6-11)19(21)22/h1-8,17H,9-10H2,(H,18,20).
What are the key properties of 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 364.20 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2883384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).