3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide

C10H12BrN3O4 — CID 103589432

IUPAC3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
SMILESCNC(COc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C10H12BrN3O4/c1-13-9(10(12)15)5-18-8-3-6(11)2-7(4-8)14(16)17/h2-4,9,13H,5H2,1H3,(H2,12,15)
InChIKeyUOAKAUQBRSXUJP-UHFFFAOYSA-N
MW318.13 g/mol
LogP0.81
Rot. Bonds6

About 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide

3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide (PubChem CID 103589432) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide.

Molecular Properties

Compound Name3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
PubChem CID103589432
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Name3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
SMILESCNC(COc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C10H12BrN3O4/c1-13-9(10(12)15)5-18-8-3-6(11)2-7(4-8)14(16)17/h2-4,9,13H,5H2,1H3,(H2,12,15)
InChIKeyUOAKAUQBRSXUJP-UHFFFAOYSA-N
XLogP0.81
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 50.81
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

3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 103589397
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
CID 103589328
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 103589524
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide?
The IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide (CID 103589432) is 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide.
What is the SMILES notation for 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide?
The canonical SMILES for 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide is CNC(COc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide?
The InChIKey is UOAKAUQBRSXUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-13-9(10(12)15)5-18-8-3-6(11)2-7(4-8)14(16)17/h2-4,9,13H,5H2,1H3,(H2,12,15).
What are the key properties of 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide?
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide has a molecular weight of 318.13 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide is sourced from PubChem (CID 103589432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).