methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate

C11H12BrFN2O5 — CID 103484044

IUPACmethyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
SMILESCNC(COc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H12BrFN2O5/c1-14-8(11(16)19-2)5-20-10-4-7(13)6(12)3-9(10)15(17)18/h3-4,8,14H,5H2,1-2H3
InChIKeyJKWFJKLDNXHOEW-UHFFFAOYSA-N
MW351.13 g/mol
LogP1.64
Rot. Bonds6

About methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate

methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate (PubChem CID 103484044) has the molecular formula C11H12BrFN2O5 and a molecular weight of 351.13 g/mol. Its IUPAC name is methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
PubChem CID103484044
Molecular FormulaC11H12BrFN2O5
Molecular Weight351.13 g/mol
Exact Mass349.99
IUPAC Namemethyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
SMILESCNC(COc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H12BrFN2O5/c1-14-8(11(16)19-2)5-20-10-4-7(13)6(12)3-9(10)15(17)18/h3-4,8,14H,5H2,1-2H3
InChIKeyJKWFJKLDNXHOEW-UHFFFAOYSA-N
XLogP1.64
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
CID 103484038
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
CID 103484366
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanimidamide
CID 103483313
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate?
The IUPAC name of methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate (CID 103484044) is methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate is CNC(COc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate?
The InChIKey is JKWFJKLDNXHOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O5/c1-14-8(11(16)19-2)5-20-10-4-7(13)6(12)3-9(10)15(17)18/h3-4,8,14H,5H2,1-2H3.
What are the key properties of methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate?
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate has a molecular weight of 351.13 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate is sourced from PubChem (CID 103484044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).