3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid

C12H12BrFN2O5 — CID 103484038

IUPAC3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
SMILESO=C(O)C(COc1cc(F)c(Br)cc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H12BrFN2O5/c13-7-3-10(16(19)20)11(4-8(7)14)21-5-9(12(17)18)15-6-1-2-6/h3-4,6,9,15H,1-2,5H2,(H,17,18)
InChIKeyMLEZZNYWYOEXDZ-UHFFFAOYSA-N
MW363.14 g/mol
LogP2.08
Rot. Bonds7

About 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid

3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid (PubChem CID 103484038) has the molecular formula C12H12BrFN2O5 and a molecular weight of 363.14 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
PubChem CID103484038
Molecular FormulaC12H12BrFN2O5
Molecular Weight363.14 g/mol
Exact Mass361.99
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
SMILESO=C(O)C(COc1cc(F)c(Br)cc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H12BrFN2O5/c13-7-3-10(16(19)20)11(4-8(7)14)21-5-9(12(17)18)15-6-1-2-6/h3-4,6,9,15H,1-2,5H2,(H,17,18)
InChIKeyMLEZZNYWYOEXDZ-UHFFFAOYSA-N
XLogP2.08
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 52.08
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-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
2-(cyclopropylamino)-3-(2,5-difluoro-4-nitrophenoxy)propanamide
CID 63599204
2-(cyclopropylamino)-3-(2,5-difluorophenoxy)propanoic acid
CID 55167943
2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid
CID 63040724
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid (CID 103484038) is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid is O=C(O)C(COc1cc(F)c(Br)cc1[N+](=O)[O-])NC1CC1.
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid?
The InChIKey is MLEZZNYWYOEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O5/c13-7-3-10(16(19)20)11(4-8(7)14)21-5-9(12(17)18)15-6-1-2-6/h3-4,6,9,15H,1-2,5H2,(H,17,18).
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid?
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid has a molecular weight of 363.14 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid is sourced from PubChem (CID 103484038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).