2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide

C12H13BrN2O5 — CID 116541753

IUPAC2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O5/c1-6(16)9-4-8(13)5-10(15(18)19)11(9)20-7(2)12(17)14-3/h4-5,7H,1-3H3,(H,14,17)
InChIKeyJCDXUVBKVJYPOV-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.07
Rot. Bonds5

About 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide

2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide (PubChem CID 116541753) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide.

Molecular Properties

Compound Name2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide
PubChem CID116541753
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O5/c1-6(16)9-4-8(13)5-10(15(18)19)11(9)20-7(2)12(17)14-3/h4-5,7H,1-3H3,(H,14,17)
InChIKeyJCDXUVBKVJYPOV-UHFFFAOYSA-N
XLogP2.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
CID 116542071
2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
CID 116541760
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
CID 122601562
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
2-(2-amino-4-bromo-6-methylphenoxy)-N-methylpropanamide
CID 79842993

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide?
The IUPAC name of 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide (CID 116541753) is 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide.
What is the SMILES notation for 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide?
The canonical SMILES for 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide is CNC(=O)C(C)Oc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide?
The InChIKey is JCDXUVBKVJYPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-6(16)9-4-8(13)5-10(15(18)19)11(9)20-7(2)12(17)14-3/h4-5,7H,1-3H3,(H,14,17).
What are the key properties of 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide?
2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide has a molecular weight of 345.15 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide is sourced from PubChem (CID 116541753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).