methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate

C16H13BrINO3 — CID 170628930

IUPACmethyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(NC(=O)c2ccccc2)cc1CBr
InChIInChI=1S/C16H13BrINO3/c1-22-16(21)12-8-13(18)14(7-11(12)9-17)19-15(20)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDKSIVGHJVVEBQO-UHFFFAOYSA-N
MW474.09 g/mol
LogP4.22
Rot. Bonds4

About methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate

methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate (PubChem CID 170628930) has the molecular formula C16H13BrINO3 and a molecular weight of 474.09 g/mol. Its IUPAC name is methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate
PubChem CID170628930
Molecular FormulaC16H13BrINO3
Molecular Weight474.09 g/mol
Exact Mass472.91
IUPAC Namemethyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(NC(=O)c2ccccc2)cc1CBr
InChIInChI=1S/C16H13BrINO3/c1-22-16(21)12-8-13(18)14(7-11(12)9-17)19-15(20)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDKSIVGHJVVEBQO-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.09
LogP ≤ 54.22
H-Bond Donors ≤ 51
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-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate
CID 170628974
methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate
CID 54394913
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 5-benzamido-2-(2-methoxy-2-oxoethyl)-6-oxopyran-3-carboxylate
CID 15192186
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
methyl 7-benzamido-2,4-dimethyl-1,3-dioxoisoindole-5-carboxylate
CID 57341599
N-(4-bromo-2-iodophenyl)benzamide
CID 3321693
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate?
The IUPAC name of methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate (CID 170628930) is methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate.
What is the SMILES notation for methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate?
The canonical SMILES for methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate is COC(=O)c1cc(I)c(NC(=O)c2ccccc2)cc1CBr.
What is the InChIKey of methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate?
The InChIKey is DKSIVGHJVVEBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO3/c1-22-16(21)12-8-13(18)14(7-11(12)9-17)19-15(20)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate?
methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate has a molecular weight of 474.09 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate is sourced from PubChem (CID 170628930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).