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

C11H12Br2N2O5 — CID 62097654

IUPAC2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
SMILESCC(N)(CCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C11H12Br2N2O5/c1-11(14,10(16)17)2-3-20-9-7(12)4-6(15(18)19)5-8(9)13/h4-5H,2-3,14H2,1H3,(H,16,17)
InChIKeyYXNRVWMJWCEYFO-UHFFFAOYSA-N
MW412.03 g/mol
LogP2.69
Rot. Bonds6

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

2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid (PubChem CID 62097654) has the molecular formula C11H12Br2N2O5 and a molecular weight of 412.03 g/mol. Its IUPAC name is 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
PubChem CID62097654
Molecular FormulaC11H12Br2N2O5
Molecular Weight412.03 g/mol
Exact Mass409.91
IUPAC Name2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
SMILESCC(N)(CCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C11H12Br2N2O5/c1-11(14,10(16)17)2-3-20-9-7(12)4-6(15(18)19)5-8(9)13/h4-5H,2-3,14H2,1H3,(H,16,17)
InChIKeyYXNRVWMJWCEYFO-UHFFFAOYSA-N
XLogP2.69
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.03
LogP ≤ 52.69
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-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
CID 63033176
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
4-(2,6-dibromo-4-nitrophenoxy)butanehydrazide
CID 55212631
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
CID 113398047
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186
2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 62033264
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid?
The IUPAC name of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid (CID 62097654) is 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid?
The canonical SMILES for 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid is CC(N)(CCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid?
The InChIKey is YXNRVWMJWCEYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O5/c1-11(14,10(16)17)2-3-20-9-7(12)4-6(15(18)19)5-8(9)13/h4-5H,2-3,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid?
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid has a molecular weight of 412.03 g/mol, XLogP of 2.69, 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)-2-methylbutanoic acid is sourced from PubChem (CID 62097654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).