2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid

C11H13ClN2O5 — CID 107718459

IUPAC2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
SMILESCC(N)(CCOc1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13ClN2O5/c1-11(13,10(15)16)5-6-19-9-7(12)3-2-4-8(9)14(17)18/h2-4H,5-6,13H2,1H3,(H,15,16)
InChIKeyIZBHHLITFOBJLS-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.82
Rot. Bonds6

About 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid

2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid (PubChem CID 107718459) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
PubChem CID107718459
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
SMILESCC(N)(CCOc1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13ClN2O5/c1-11(13,10(15)16)5-6-19-9-7(12)3-2-4-8(9)14(17)18/h2-4H,5-6,13H2,1H3,(H,15,16)
InChIKeyIZBHHLITFOBJLS-UHFFFAOYSA-N
XLogP1.82
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.82
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

4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(methylamino)butanamide
CID 107718608
4-(2-chloro-6-nitrophenoxy)-2-(ethylamino)-2-methylbutanamide
CID 107718607
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile
CID 107718329
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
2-(2,6-dichlorophenoxy)ethyl 2-(2-nitrophenoxy)acetate
CID 7789050
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid?
The IUPAC name of 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid (CID 107718459) is 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid?
The canonical SMILES for 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid is CC(N)(CCOc1c(Cl)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid?
The InChIKey is IZBHHLITFOBJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-11(13,10(15)16)5-6-19-9-7(12)3-2-4-8(9)14(17)18/h2-4H,5-6,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid?
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid has a molecular weight of 288.69 g/mol, XLogP of 1.82, 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-chloro-6-nitrophenoxy)-2-methylbutanoic acid is sourced from PubChem (CID 107718459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).