3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione

C15H19IN2O2 — CID 64962870

IUPAC3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(c2ccccc2I)C1=O
InChIInChI=1S/C15H19IN2O2/c1-15(2,3)13-14(20)18(9-8-12(19)17-13)11-7-5-4-6-10(11)16/h4-7,13H,8-9H2,1-3H3,(H,17,19)
InChIKeyGHGMLECCPKHQDE-UHFFFAOYSA-N
MW386.23 g/mol
LogP2.56
Rot. Bonds1

About 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione (PubChem CID 64962870) has the molecular formula C15H19IN2O2 and a molecular weight of 386.23 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione
PubChem CID64962870
Molecular FormulaC15H19IN2O2
Molecular Weight386.23 g/mol
Exact Mass386.05
IUPAC Name3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(c2ccccc2I)C1=O
InChIInChI=1S/C15H19IN2O2/c1-15(2,3)13-14(20)18(9-8-12(19)17-13)11-7-5-4-6-10(11)16/h4-7,13H,8-9H2,1-3H3,(H,17,19)
InChIKeyGHGMLECCPKHQDE-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione (CID 64962870) is 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione is CC(C)(C)C1NC(=O)CCN(c2ccccc2I)C1=O.
What is the InChIKey of 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione?
The InChIKey is GHGMLECCPKHQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O2/c1-15(2,3)13-14(20)18(9-8-12(19)17-13)11-7-5-4-6-10(11)16/h4-7,13H,8-9H2,1-3H3,(H,17,19).
What are the key properties of 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione has a molecular weight of 386.23 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-iodophenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64962870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).