2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid

C10H11BrN2O5 — CID 79844114

IUPAC2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(N)C(=O)O
InChIInChI=1S/C10H11BrN2O5/c1-5-2-6(11)3-8(13(16)17)9(5)18-4-7(12)10(14)15/h2-3,7H,4,12H2,1H3,(H,14,15)
InChIKeyOZKIISLBJJVZFD-UHFFFAOYSA-N
MW319.11 g/mol
LogP1.46
Rot. Bonds5

About 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid

2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid (PubChem CID 79844114) has the molecular formula C10H11BrN2O5 and a molecular weight of 319.11 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
PubChem CID79844114
Molecular FormulaC10H11BrN2O5
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Name2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(N)C(=O)O
InChIInChI=1S/C10H11BrN2O5/c1-5-2-6(11)3-8(13(16)17)9(5)18-4-7(12)10(14)15/h2-3,7H,4,12H2,1H3,(H,14,15)
InChIKeyOZKIISLBJJVZFD-UHFFFAOYSA-N
XLogP1.46
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 51.46
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

1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 79843180
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid?
The IUPAC name of 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid (CID 79844114) is 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid is Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid?
The InChIKey is OZKIISLBJJVZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O5/c1-5-2-6(11)3-8(13(16)17)9(5)18-4-7(12)10(14)15/h2-3,7H,4,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid?
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid has a molecular weight of 319.11 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid is sourced from PubChem (CID 79844114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).