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

C12H13BrN2O5 — CID 103492410

IUPACmethyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H13BrN2O5/c1-7-5-8(15(18)19)3-4-9(7)11(16)14-6-10(13)12(17)20-2/h3-5,10H,6H2,1-2H3,(H,14,16)
InChIKeyHKWFVLAELLXXBX-UHFFFAOYSA-N
MW345.15 g/mol
LogP1.57
Rot. Bonds5

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

methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate (PubChem CID 103492410) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
PubChem CID103492410
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Namemethyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H13BrN2O5/c1-7-5-8(15(18)19)3-4-9(7)11(16)14-6-10(13)12(17)20-2/h3-5,10H,6H2,1-2H3,(H,14,16)
InChIKeyHKWFVLAELLXXBX-UHFFFAOYSA-N
XLogP1.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.57
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'}

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Related Compounds

methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
CID 113275982
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid
CID 119232306
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
CID 106143939

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate (CID 103492410) is methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate?
The InChIKey is HKWFVLAELLXXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-7-5-8(15(18)19)3-4-9(7)11(16)14-6-10(13)12(17)20-2/h3-5,10H,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate?
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate has a molecular weight of 345.15 g/mol, XLogP of 1.57, 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-[(2-methyl-4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 103492410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).