2-bromo-5-nitro-N-octylbenzamide

C15H21BrN2O3 — CID 115567380

IUPAC2-bromo-5-nitro-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H21BrN2O3/c1-2-3-4-5-6-7-10-17-15(19)13-11-12(18(20)21)8-9-14(13)16/h8-9,11H,2-7,10H2,1H3,(H,17,19)
InChIKeyBBXLNAPRTMRPAR-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.45
Rot. Bonds9

About 2-bromo-5-nitro-N-octylbenzamide

2-bromo-5-nitro-N-octylbenzamide (PubChem CID 115567380) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-bromo-5-nitro-N-octylbenzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-N-octylbenzamide
PubChem CID115567380
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-bromo-5-nitro-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H21BrN2O3/c1-2-3-4-5-6-7-10-17-15(19)13-11-12(18(20)21)8-9-14(13)16/h8-9,11H,2-7,10H2,1H3,(H,17,19)
InChIKeyBBXLNAPRTMRPAR-UHFFFAOYSA-N
XLogP4.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-bromo-N-[2-(ethylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336133
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide
CID 22467514
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-N-octylbenzamide?
The IUPAC name of 2-bromo-5-nitro-N-octylbenzamide (CID 115567380) is 2-bromo-5-nitro-N-octylbenzamide.
What is the SMILES notation for 2-bromo-5-nitro-N-octylbenzamide?
The canonical SMILES for 2-bromo-5-nitro-N-octylbenzamide is CCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitro-N-octylbenzamide?
The InChIKey is BBXLNAPRTMRPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-2-3-4-5-6-7-10-17-15(19)13-11-12(18(20)21)8-9-14(13)16/h8-9,11H,2-7,10H2,1H3,(H,17,19).
What are the key properties of 2-bromo-5-nitro-N-octylbenzamide?
2-bromo-5-nitro-N-octylbenzamide has a molecular weight of 357.25 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-N-octylbenzamide is sourced from PubChem (CID 115567380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).