methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate

C11H11BrN2O5 — CID 103492630

IUPACmethyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11BrN2O5/c1-19-11(16)9(12)6-13-10(15)7-2-4-8(5-3-7)14(17)18/h2-5,9H,6H2,1H3,(H,13,15)
InChIKeyIALDMJWSUUUFNM-UHFFFAOYSA-N
MW331.12 g/mol
LogP1.26
Rot. Bonds5

About methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate

methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 103492630) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID103492630
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Namemethyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11BrN2O5/c1-19-11(16)9(12)6-13-10(15)7-2-4-8(5-3-7)14(17)18/h2-5,9H,6H2,1H3,(H,13,15)
InChIKeyIALDMJWSUUUFNM-UHFFFAOYSA-N
XLogP1.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide
CID 25108050
N-(2-amino-2-cyclopropylethyl)-4-nitrobenzamide
CID 115301175
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 103492380
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate (CID 103492630) is methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is IALDMJWSUUUFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c1-19-11(16)9(12)6-13-10(15)7-2-4-8(5-3-7)14(17)18/h2-5,9H,6H2,1H3,(H,13,15).
What are the key properties of methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate?
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 331.12 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 103492630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).