3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid

C13H15BrN2O5 — CID 103012475

IUPAC3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCNC(COc1cc([N+](=O)[O-])ccc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C13H15BrN2O5/c1-15-13(12(17)18,8-2-3-8)7-21-11-6-9(16(19)20)4-5-10(11)14/h4-6,8,15H,2-3,7H2,1H3,(H,17,18)
InChIKeyZUDNRVXCHSJHEV-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.19
Rot. Bonds7

About 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid

3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid (PubChem CID 103012475) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
PubChem CID103012475
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCNC(COc1cc([N+](=O)[O-])ccc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C13H15BrN2O5/c1-15-13(12(17)18,8-2-3-8)7-21-11-6-9(16(19)20)4-5-10(11)14/h4-6,8,15H,2-3,7H2,1H3,(H,17,18)
InChIKeyZUDNRVXCHSJHEV-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid
CID 63920708
3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 103012238
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
CID 103012184
2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
CID 104832324
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
CID 102975254
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid (CID 103012475) is 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid is CNC(COc1cc([N+](=O)[O-])ccc1Br)(C(=O)O)C1CC1.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid?
The InChIKey is ZUDNRVXCHSJHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-15-13(12(17)18,8-2-3-8)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-cyclopropyl-2-(methylamino)propanoic acid?
3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid has a molecular weight of 359.18 g/mol, XLogP of 2.19, 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-cyclopropyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 103012475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).