methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate

C12H15IN2O3 — CID 121278827

IUPACmethyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)C)c(CI)c1
InChIInChI=1S/C12H15IN2O3/c1-15(2)12(17)14-10-5-4-8(11(16)18-3)6-9(10)7-13/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyUFGZVOMIORUYOY-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.50
Rot. Bonds3

About methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate

methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate (PubChem CID 121278827) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate
PubChem CID121278827
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Namemethyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)C)c(CI)c1
InChIInChI=1S/C12H15IN2O3/c1-15(2)12(17)14-10-5-4-8(11(16)18-3)6-9(10)7-13/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyUFGZVOMIORUYOY-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate?
The IUPAC name of methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate (CID 121278827) is methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate.
What is the SMILES notation for methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate?
The canonical SMILES for methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate is COC(=O)c1ccc(NC(=O)N(C)C)c(CI)c1.
What is the InChIKey of methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate?
The InChIKey is UFGZVOMIORUYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-15(2)12(17)14-10-5-4-8(11(16)18-3)6-9(10)7-13/h4-6H,7H2,1-3H3,(H,14,17).
What are the key properties of methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate?
methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate has a molecular weight of 362.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate is sourced from PubChem (CID 121278827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).