2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide

C12H16BrN3O4 — CID 83040350

IUPAC2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
SMILESCOCCNCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrN3O4/c1-20-7-6-14-4-5-15-12(17)10-8-9(16(18)19)2-3-11(10)13/h2-3,8,14H,4-7H2,1H3,(H,15,17)
InChIKeyUTSFADMNKHKQOM-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.32
Rot. Bonds8

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

2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide (PubChem CID 83040350) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
PubChem CID83040350
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
SMILESCOCCNCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrN3O4/c1-20-7-6-14-4-5-15-12(17)10-8-9(16(18)19)2-3-11(10)13/h2-3,8,14H,4-7H2,1H3,(H,15,17)
InChIKeyUTSFADMNKHKQOM-UHFFFAOYSA-N
XLogP1.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.32
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

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CID 62657860
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2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
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CID 83030287
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
N-[2-(2-methoxyethylamino)ethyl]-2-(3-nitrophenyl)acetamide
CID 115878782
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide (CID 83040350) is 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide is COCCNCCNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide?
The InChIKey is UTSFADMNKHKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-20-7-6-14-4-5-15-12(17)10-8-9(16(18)19)2-3-11(10)13/h2-3,8,14H,4-7H2,1H3,(H,15,17).
What are the key properties of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide?
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide has a molecular weight of 346.18 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 83040350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).