2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid

C11H10BrFN2O5 — CID 119209558

IUPAC2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H10BrFN2O5/c1-5(11(17)18)14(2)10(16)7-3-6(13)4-8(9(7)12)15(19)20/h3-5H,1-2H3,(H,17,18)
InChIKeyABPWWBKBNBEEJP-UHFFFAOYSA-N
MW349.11 g/mol
LogP2.04
Rot. Bonds4

About 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid

2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 119209558) has the molecular formula C11H10BrFN2O5 and a molecular weight of 349.11 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID119209558
Molecular FormulaC11H10BrFN2O5
Molecular Weight349.11 g/mol
Exact Mass347.98
IUPAC Name2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H10BrFN2O5/c1-5(11(17)18)14(2)10(16)7-3-6(13)4-8(9(7)12)15(19)20/h3-5H,1-2H3,(H,17,18)
InChIKeyABPWWBKBNBEEJP-UHFFFAOYSA-N
XLogP2.04
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-bromo-5-fluoro-3-nitrobenzoyl)-butan-2-ylamino]acetic acid
CID 119954784
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 119193388
(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360700
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121896
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121820
2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
CID 55096580
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 122067083

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid (CID 119209558) is 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is ABPWWBKBNBEEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O5/c1-5(11(17)18)14(2)10(16)7-3-6(13)4-8(9(7)12)15(19)20/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid?
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 349.11 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119209558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).