N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide

C17H17BrN2O4 — CID 77271671

IUPACN-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(CBr)N(Cc1ccccc1)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17BrN2O4/c18-10-17(22)19(11-13-4-2-1-3-5-13)12-16(21)14-6-8-15(9-7-14)20(23)24/h1-9,16,21H,10-12H2
InChIKeyCNAIMDUWKRYLJF-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.05
Rot. Bonds7

About N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide

N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 77271671) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
PubChem CID77271671
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC NameN-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(CBr)N(Cc1ccccc1)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17BrN2O4/c18-10-17(22)19(11-13-4-2-1-3-5-13)12-16(21)14-6-8-15(9-7-14)20(23)24/h1-9,16,21H,10-12H2
InChIKeyCNAIMDUWKRYLJF-UHFFFAOYSA-N
XLogP3.05
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide (CID 77271671) is N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide is O=C(CBr)N(Cc1ccccc1)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is CNAIMDUWKRYLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c18-10-17(22)19(11-13-4-2-1-3-5-13)12-16(21)14-6-8-15(9-7-14)20(23)24/h1-9,16,21H,10-12H2.
What are the key properties of N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 393.24 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 77271671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).