2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide

C12H12BrN3O3 — CID 63284303

IUPAC2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
SMILESN#CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H12BrN3O3/c13-11-5-4-9(16(18)19)8-10(11)12(17)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2,(H,15,17)
InChIKeyKRUSSBZQWXMXNN-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.78
Rot. Bonds6

About 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide

2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide (PubChem CID 63284303) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
PubChem CID63284303
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
SMILESN#CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H12BrN3O3/c13-11-5-4-9(16(18)19)8-10(11)12(17)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2,(H,15,17)
InChIKeyKRUSSBZQWXMXNN-UHFFFAOYSA-N
XLogP2.78
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide
CID 106235460
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
2-bromo-N-[2-(ethylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336133
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide (CID 63284303) is 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide is N#CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide?
The InChIKey is KRUSSBZQWXMXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-11-5-4-9(16(18)19)8-10(11)12(17)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2,(H,15,17).
What are the key properties of 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide?
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide has a molecular weight of 326.15 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide is sourced from PubChem (CID 63284303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).