2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide

C12H15BrN2O5 — CID 103013613

IUPAC2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H15BrN2O5/c1-8(12(16)14-5-6-19-2)20-11-7-9(15(17)18)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyZIRRPCYTMRVYTM-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.89
Rot. Bonds7

About 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide

2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide (PubChem CID 103013613) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
PubChem CID103013613
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H15BrN2O5/c1-8(12(16)14-5-6-19-2)20-11-7-9(15(17)18)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyZIRRPCYTMRVYTM-UHFFFAOYSA-N
XLogP1.89
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 8733172
2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
CID 103013432
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylpropanamide
CID 103013438
2-(2-bromo-4-methoxyphenoxy)-N-(2-methoxyethyl)propanamide
CID 104707490
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 43088984
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
N-(2-methoxyethyl)-2-(2-methyl-4-nitroanilino)propanamide
CID 115573862
2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125
2-[2-(1-aminoethyl)-5-bromophenoxy]-N-(2-methoxyethyl)propanamide
CID 102946475
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide (CID 103013613) is 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
The InChIKey is ZIRRPCYTMRVYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-8(12(16)14-5-6-19-2)20-11-7-9(15(17)18)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide has a molecular weight of 347.17 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 103013613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).