2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide

C13H17BrN2O5 — CID 79538296

IUPAC2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
SMILESCCOC(CNC(=O)c1cc([N+](=O)[O-])ccc1Br)OCC
InChIInChI=1S/C13H17BrN2O5/c1-3-20-12(21-4-2)8-15-13(17)10-7-9(16(18)19)5-6-11(10)14/h5-7,12H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyNVNQIXAOECONBB-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.49
Rot. Bonds8

About 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide

2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide (PubChem CID 79538296) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
PubChem CID79538296
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
SMILESCCOC(CNC(=O)c1cc([N+](=O)[O-])ccc1Br)OCC
InChIInChI=1S/C13H17BrN2O5/c1-3-20-12(21-4-2)8-15-13(17)10-7-9(16(18)19)5-6-11(10)14/h5-7,12H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyNVNQIXAOECONBB-UHFFFAOYSA-N
XLogP2.49
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107151855
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
CID 174555937
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide (CID 79538296) is 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide is CCOC(CNC(=O)c1cc([N+](=O)[O-])ccc1Br)OCC.
What is the InChIKey of 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide?
The InChIKey is NVNQIXAOECONBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-3-20-12(21-4-2)8-15-13(17)10-7-9(16(18)19)5-6-11(10)14/h5-7,12H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide?
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide has a molecular weight of 361.19 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 79538296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).