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

C13H13BrN2O5 — CID 122067176

IUPAC2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc([N+](=O)[O-])cc1Br)C1CC1
InChIInChI=1S/C13H13BrN2O5/c1-7(13(18)19)15(8-2-3-8)12(17)10-5-4-9(16(20)21)6-11(10)14/h4-8H,2-3H2,1H3,(H,18,19)
InChIKeyXZXKKFBADVCJCG-UHFFFAOYSA-N
MW357.16 g/mol
LogP2.43
Rot. Bonds5

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

2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid (PubChem CID 122067176) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
PubChem CID122067176
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc([N+](=O)[O-])cc1Br)C1CC1
InChIInChI=1S/C13H13BrN2O5/c1-7(13(18)19)15(8-2-3-8)12(17)10-5-4-9(16(20)21)6-11(10)14/h4-8H,2-3H2,1H3,(H,18,19)
InChIKeyXZXKKFBADVCJCG-UHFFFAOYSA-N
XLogP2.43
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.43
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-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-[cyclopropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119203411
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 122067083
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 119202503
2-bromo-N-methyl-4-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442882
2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid
CID 119203138
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid
CID 122067377
2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 119202171
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 119034790

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid (CID 122067176) is 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid is CC(C(=O)O)N(C(=O)c1ccc([N+](=O)[O-])cc1Br)C1CC1.
What is the InChIKey of 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid?
The InChIKey is XZXKKFBADVCJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c1-7(13(18)19)15(8-2-3-8)12(17)10-5-4-9(16(20)21)6-11(10)14/h4-8H,2-3H2,1H3,(H,18,19).
What are the key properties of 2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid?
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid has a molecular weight of 357.16 g/mol, XLogP of 2.43, 5 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)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122067176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).