4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid

C13H17BrN2O5 — CID 103012700

IUPAC4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
SMILESCCNC(C)(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-3-15-13(2,12(17)18)6-7-21-11-8-9(16(19)20)4-5-10(11)14/h4-5,8,15H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyWYIHAJYTKJNQHX-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.58
Rot. Bonds8

About 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid

4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid (PubChem CID 103012700) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
PubChem CID103012700
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
SMILESCCNC(C)(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-3-15-13(2,12(17)18)6-7-21-11-8-9(16(19)20)4-5-10(11)14/h4-5,8,15H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyWYIHAJYTKJNQHX-UHFFFAOYSA-N
XLogP2.58
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.58
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

3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 103012238
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
CID 103012587
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
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
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile
CID 106804959
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid (CID 103012700) is 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid is CCNC(C)(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)O.
What is the InChIKey of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid?
The InChIKey is WYIHAJYTKJNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-3-15-13(2,12(17)18)6-7-21-11-8-9(16(19)20)4-5-10(11)14/h4-5,8,15H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid?
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid has a molecular weight of 361.19 g/mol, XLogP of 2.58, 8 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-(ethylamino)-2-methylbutanoic acid is sourced from PubChem (CID 103012700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).