4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide

C12H14BrN3O4 — CID 9163264

IUPAC4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O4/c1-2-5-14-11(17)7-15-12(18)8-3-4-9(13)10(6-8)16(19)20/h3-4,6H,2,5,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyHDTUBOHSYDOHDL-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.61
Rot. Bonds6

About 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide

4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide (PubChem CID 9163264) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
PubChem CID9163264
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O4/c1-2-5-14-11(17)7-15-12(18)8-3-4-9(13)10(6-8)16(19)20/h3-4,6H,2,5,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyHDTUBOHSYDOHDL-UHFFFAOYSA-N
XLogP1.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61092685
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
CID 106285005
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155
4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742462
4-hydrazinyl-3-nitro-N-propylbenzamide
CID 62237139
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide (CID 9163264) is 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide is CCCNC(=O)CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The InChIKey is HDTUBOHSYDOHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-2-5-14-11(17)7-15-12(18)8-3-4-9(13)10(6-8)16(19)20/h3-4,6H,2,5,7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide?
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide has a molecular weight of 344.17 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 9163264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).