5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide

C13H17BrN2O3 — CID 103601694

IUPAC5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCCCBr
InChIInChI=1S/C13H17BrN2O3/c1-9-7-10(2)12(16(18)19)8-11(9)15-13(17)5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyARSOQANJRUASPL-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.72
Rot. Bonds6

About 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide

5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide (PubChem CID 103601694) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide.

Molecular Properties

Compound Name5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide
PubChem CID103601694
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCCCBr
InChIInChI=1S/C13H17BrN2O3/c1-9-7-10(2)12(16(18)19)8-11(9)15-13(17)5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyARSOQANJRUASPL-UHFFFAOYSA-N
XLogP3.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

5-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylpentanamide
CID 104757782
5-bromo-N-(4-hydroxy-2-nitrophenyl)pentanamide
CID 107908520
2-(tert-butylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572266
2-amino-N-[2-(2,4-dimethyl-5-nitroanilino)-2-oxoethyl]acetamide
CID 104757722
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
2-(2-aminoethoxy)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 104757812
N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 17102172
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
7-amino-N-(5-chloro-2-methyl-4-nitrophenyl)heptanamide
CID 104668158
6-bromo-N-(4-nitronaphthalen-1-yl)hexanamide
CID 58925290
5-bromo-N-(4-ethyl-3-nitrophenyl)pentanamide
CID 114014780
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide?
The IUPAC name of 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide (CID 103601694) is 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide.
What is the SMILES notation for 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide?
The canonical SMILES for 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCCCBr.
What is the InChIKey of 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide?
The InChIKey is ARSOQANJRUASPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9-7-10(2)12(16(18)19)8-11(9)15-13(17)5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide?
5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide has a molecular weight of 329.19 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide is sourced from PubChem (CID 103601694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).