N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide

C11H12BrN3O5 — CID 106235460

IUPACN-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide
SMILESNC(=O)COCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H12BrN3O5/c12-9-2-1-7(15(18)19)5-8(9)11(17)14-3-4-20-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,17)
InChIKeyDRYPQXWHYWFHML-UHFFFAOYSA-N
MW346.14 g/mol
LogP0.59
Rot. Bonds7

About N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide

N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide (PubChem CID 106235460) has the molecular formula C11H12BrN3O5 and a molecular weight of 346.14 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide
PubChem CID106235460
Molecular FormulaC11H12BrN3O5
Molecular Weight346.14 g/mol
Exact Mass345.00
IUPAC NameN-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide
SMILESNC(=O)COCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H12BrN3O5/c12-9-2-1-7(15(18)19)5-8(9)11(17)14-3-4-20-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,17)
InChIKeyDRYPQXWHYWFHML-UHFFFAOYSA-N
XLogP0.59
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
CID 115700390
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-nitrobenzamide
CID 103767889
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-2-nitrobenzamide
CID 103819811
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[2-(ethylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336133

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide (CID 106235460) is N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide is NC(=O)COCCNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide?
The InChIKey is DRYPQXWHYWFHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O5/c12-9-2-1-7(15(18)19)5-8(9)11(17)14-3-4-20-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,17).
What are the key properties of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide?
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide has a molecular weight of 346.14 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide is sourced from PubChem (CID 106235460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).