3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid

C13H15BrN2O5 — CID 103012238

IUPAC3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
SMILESCC(COc1cc([N+](=O)[O-])ccc1Br)(NC1CC1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(12(17)18,15-8-2-3-8)7-21-11-6-9(16(19)20)4-5-10(11)14/h4-6,8,15H,2-3,7H2,1H3,(H,17,18)
InChIKeyLUGQAPXATIOAAS-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.33
Rot. Bonds7

About 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid

3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid (PubChem CID 103012238) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
PubChem CID103012238
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
SMILESCC(COc1cc([N+](=O)[O-])ccc1Br)(NC1CC1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(12(17)18,15-8-2-3-8)7-21-11-6-9(16(19)20)4-5-10(11)14/h4-6,8,15H,2-3,7H2,1H3,(H,17,18)
InChIKeyLUGQAPXATIOAAS-UHFFFAOYSA-N
XLogP2.33
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.33
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-cyclopropyl-2-(methylamino)propanoic acid
CID 103012475
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
2-(cyclopropylamino)-3-(2-fluoro-5-methylphenoxy)-2-methylpropanoic acid
CID 64854484
3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
CID 103012184
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
CID 102975254
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid (CID 103012238) is 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid is CC(COc1cc([N+](=O)[O-])ccc1Br)(NC1CC1)C(=O)O.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
The InChIKey is LUGQAPXATIOAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-13(12(17)18,15-8-2-3-8)7-21-11-6-9(16(19)20)4-5-10(11)14/h4-6,8,15H,2-3,7H2,1H3,(H,17,18).
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid has a molecular weight of 359.18 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid is sourced from PubChem (CID 103012238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).