methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate

C12H13BrINO3 — CID 59417530

IUPACmethyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(I)cc1)C(=O)CBr
InChIInChI=1S/C12H13BrINO3/c1-18-12(17)8-15(11(16)6-13)7-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3
InChIKeyWBZMYEYNNBTJNZ-UHFFFAOYSA-N
MW426.05 g/mol
LogP2.19
Rot. Bonds5

About methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate

methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate (PubChem CID 59417530) has the molecular formula C12H13BrINO3 and a molecular weight of 426.05 g/mol. Its IUPAC name is methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate
PubChem CID59417530
Molecular FormulaC12H13BrINO3
Molecular Weight426.05 g/mol
Exact Mass424.91
IUPAC Namemethyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(I)cc1)C(=O)CBr
InChIInChI=1S/C12H13BrINO3/c1-18-12(17)8-15(11(16)6-13)7-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3
InChIKeyWBZMYEYNNBTJNZ-UHFFFAOYSA-N
XLogP2.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.05
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[ethyl-[(4-iodophenyl)methyl]amino]acetate
CID 65477944
methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
CID 52655224
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
methyl 2-[(4-iodobenzoyl)-methylamino]acetate
CID 43407349
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
methyl 2-[[2-(4-chlorophenyl)acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952798
methyl 2-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]acetate
CID 43409765
methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
CID 55993616
methyl 2-[benzyl(but-2-enoyl)amino]acetate
CID 78919796
methyl 2-[benzyl-(2-pyrrolidin-2-ylacetyl)amino]acetate
CID 61366041
methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 70317968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate (CID 59417530) is methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate is COC(=O)CN(Cc1ccc(I)cc1)C(=O)CBr.
What is the InChIKey of methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate?
The InChIKey is WBZMYEYNNBTJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO3/c1-18-12(17)8-15(11(16)6-13)7-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate?
methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate has a molecular weight of 426.05 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate is sourced from PubChem (CID 59417530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).