2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide

C13H17BrN2O4 — CID 71972552

IUPAC2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
SMILESCOCCC(C)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-9(5-6-20-2)15-13(17)7-10-3-4-11(16(18)19)8-12(10)14/h3-4,8-9H,5-7H2,1-2H3,(H,15,17)
InChIKeyPXIGBHKMKJMMFF-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.44
Rot. Bonds7

About 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide

2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide (PubChem CID 71972552) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
PubChem CID71972552
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
SMILESCOCCC(C)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-9(5-6-20-2)15-13(17)7-10-3-4-11(16(18)19)8-12(10)14/h3-4,8-9H,5-7H2,1-2H3,(H,15,17)
InChIKeyPXIGBHKMKJMMFF-UHFFFAOYSA-N
XLogP2.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531771
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
CID 62320212
4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine
CID 62319831
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
CID 119606827
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
2-(2-fluoro-4-nitrophenyl)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 97087035
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide (CID 71972552) is 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide is COCCC(C)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide?
The InChIKey is PXIGBHKMKJMMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-9(5-6-20-2)15-13(17)7-10-3-4-11(16(18)19)8-12(10)14/h3-4,8-9H,5-7H2,1-2H3,(H,15,17).
What are the key properties of 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide?
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide has a molecular weight of 345.19 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide is sourced from PubChem (CID 71972552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).