2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid

C10H10Br2N2O5 — CID 63033176

IUPAC2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
SMILESNC(CCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C10H10Br2N2O5/c11-6-3-5(14(17)18)4-7(12)9(6)19-2-1-8(13)10(15)16/h3-4,8H,1-2,13H2,(H,15,16)
InChIKeyPNYBFJIJIHAETA-UHFFFAOYSA-N
MW398.01 g/mol
LogP2.30
Rot. Bonds6

About 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid

2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid (PubChem CID 63033176) has the molecular formula C10H10Br2N2O5 and a molecular weight of 398.01 g/mol. Its IUPAC name is 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
PubChem CID63033176
Molecular FormulaC10H10Br2N2O5
Molecular Weight398.01 g/mol
Exact Mass395.90
IUPAC Name2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
SMILESNC(CCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C10H10Br2N2O5/c11-6-3-5(14(17)18)4-7(12)9(6)19-2-1-8(13)10(15)16/h3-4,8H,1-2,13H2,(H,15,16)
InChIKeyPNYBFJIJIHAETA-UHFFFAOYSA-N
XLogP2.30
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.01
LogP ≤ 52.30
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-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
CID 113398047
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
4-(2,6-dibromo-4-nitrophenoxy)butanehydrazide
CID 55212631
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 63906260
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid?
The IUPAC name of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid (CID 63033176) is 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid is NC(CCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid?
The InChIKey is PNYBFJIJIHAETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2N2O5/c11-6-3-5(14(17)18)4-7(12)9(6)19-2-1-8(13)10(15)16/h3-4,8H,1-2,13H2,(H,15,16).
What are the key properties of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid?
2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid has a molecular weight of 398.01 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid is sourced from PubChem (CID 63033176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).