2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide

C10H12BrN3O4 — CID 82864686

IUPAC2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide
SMILESCOCC(N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H12BrN3O4/c1-18-5-8(12)10(15)13-6-2-3-9(14(16)17)7(11)4-6/h2-4,8H,5,12H2,1H3,(H,13,15)
InChIKeyJGHBXLASONQMPC-UHFFFAOYSA-N
MW318.13 g/mol
LogP1.27
Rot. Bonds5

About 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide

2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide (PubChem CID 82864686) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide.

Molecular Properties

Compound Name2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide
PubChem CID82864686
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Name2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide
SMILESCOCC(N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H12BrN3O4/c1-18-5-8(12)10(15)13-6-2-3-9(14(16)17)7(11)4-6/h2-4,8H,5,12H2,1H3,(H,13,15)
InChIKeyJGHBXLASONQMPC-UHFFFAOYSA-N
XLogP1.27
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 51.27
H-Bond Donors ≤ 52
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-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide
CID 82864395
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
2-amino-N-(4-ethyl-3-nitrophenyl)-4-methoxybutanamide
CID 62472666
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
2-amino-N-(5-chloro-2-nitrophenyl)-3-methoxypropanamide
CID 81082919
2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
CID 82864613
2-amino-N-(4-chloro-3-nitrophenyl)-5-methoxypentanamide
CID 81082778
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 81083146
2-amino-N-(3,4-dimethylphenyl)-3-methoxypropanamide
CID 81081537
3-amino-N-(3-bromo-4-nitrophenyl)-4,4-dimethylpentanamide
CID 82864988
2-amino-N-(3-bromo-4-methylphenyl)-4-methoxybutanamide
CID 63334647
N-(3-acetamidophenyl)-2-amino-3-methoxypropanamide;hydrochloride
CID 120983461

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide?
The IUPAC name of 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide (CID 82864686) is 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide.
What is the SMILES notation for 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide?
The canonical SMILES for 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide is COCC(N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide?
The InChIKey is JGHBXLASONQMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-18-5-8(12)10(15)13-6-2-3-9(14(16)17)7(11)4-6/h2-4,8H,5,12H2,1H3,(H,13,15).
What are the key properties of 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide?
2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide has a molecular weight of 318.13 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide is sourced from PubChem (CID 82864686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).