2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid

C11H11BrN2O5 — CID 119359212

IUPAC2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN2O5/c1-6(11(16)17)13(2)10(15)8-4-3-7(14(18)19)5-9(8)12/h3-6H,1-2H3,(H,16,17)
InChIKeyVCISTYAVPNHLBD-UHFFFAOYSA-N
MW331.12 g/mol
LogP1.90
Rot. Bonds4

About 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid

2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 119359212) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID119359212
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN2O5/c1-6(11(16)17)13(2)10(15)8-4-3-7(14(18)19)5-9(8)12/h3-6H,1-2H3,(H,16,17)
InChIKeyVCISTYAVPNHLBD-UHFFFAOYSA-N
XLogP1.90
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 51.90
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-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
CID 122067176
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 119209558
2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 112692035
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide
CID 120650159
2-bromo-N-methyl-4-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442882
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637582
2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637397

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid (CID 119359212) is 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is VCISTYAVPNHLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c1-6(11(16)17)13(2)10(15)8-4-3-7(14(18)19)5-9(8)12/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid?
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 331.12 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119359212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).