4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid

C11H13BrN2O5 — CID 103012584

IUPAC4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
SMILESCNC(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C11H13BrN2O5/c1-13-9(11(15)16)4-5-19-10-6-7(14(17)18)2-3-8(10)12/h2-3,6,9,13H,4-5H2,1H3,(H,15,16)
InChIKeyHUGIFCUYKWEYAJ-UHFFFAOYSA-N
MW333.14 g/mol
LogP1.80
Rot. Bonds7

About 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid

4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid (PubChem CID 103012584) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
PubChem CID103012584
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Name4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
SMILESCNC(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C11H13BrN2O5/c1-13-9(11(15)16)4-5-19-10-6-7(14(17)18)2-3-8(10)12/h2-3,6,9,13H,4-5H2,1H3,(H,15,16)
InChIKeyHUGIFCUYKWEYAJ-UHFFFAOYSA-N
XLogP1.80
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 51.80
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

methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
CID 103012587
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid?
The IUPAC name of 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid (CID 103012584) is 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid is CNC(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)O.
What is the InChIKey of 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid?
The InChIKey is HUGIFCUYKWEYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-13-9(11(15)16)4-5-19-10-6-7(14(17)18)2-3-8(10)12/h2-3,6,9,13H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid?
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid has a molecular weight of 333.14 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid is sourced from PubChem (CID 103012584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).