N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide

C12H15BrN2O4 — CID 112605620

IUPACN-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
SMILESCC(C)(C)OCC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H15BrN2O4/c1-12(2,3)19-7-11(16)14-8-4-5-10(15(17)18)9(13)6-8/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyCPUNRIZJBUDCKG-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.11
Rot. Bonds4

About N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide

N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide (PubChem CID 112605620) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
PubChem CID112605620
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC NameN-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
SMILESCC(C)(C)OCC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H15BrN2O4/c1-12(2,3)19-7-11(16)14-8-4-5-10(15(17)18)9(13)6-8/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyCPUNRIZJBUDCKG-UHFFFAOYSA-N
XLogP3.11
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.11
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-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
N-(4-bromo-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604592
3-amino-N-(3-bromo-4-nitrophenyl)-4,4-dimethylpentanamide
CID 82864988
N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
CID 75446808
N-(4-hydroxy-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604610
6-(3-bromo-4-nitroanilino)-6-oxohexanoic acid
CID 82861673
N-(3-bromo-4-nitrophenyl)-5-hydroxypentanamide
CID 82865508
N-(3-bromo-4-nitrophenyl)-5-chloropentanamide
CID 82864603
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714
N-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604930
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
N-(2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944777

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide (CID 112605620) is N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide is CC(C)(C)OCC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide?
The InChIKey is CPUNRIZJBUDCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-12(2,3)19-7-11(16)14-8-4-5-10(15(17)18)9(13)6-8/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide?
N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide has a molecular weight of 331.17 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide is sourced from PubChem (CID 112605620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).