1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione

C12H12ClIN2O2 — CID 107604189

IUPAC1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2ccc(I)cc2Cl)C1=O
InChIInChI=1S/C12H12ClIN2O2/c1-7-12(18)16(5-4-11(17)15-7)10-3-2-8(14)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyBVHYCGRNSVFKJF-UHFFFAOYSA-N
MW378.60 g/mol
LogP2.19
Rot. Bonds1

About 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione

1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 107604189) has the molecular formula C12H12ClIN2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID107604189
Molecular FormulaC12H12ClIN2O2
Molecular Weight378.60 g/mol
Exact Mass377.96
IUPAC Name1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2ccc(I)cc2Cl)C1=O
InChIInChI=1S/C12H12ClIN2O2/c1-7-12(18)16(5-4-11(17)15-7)10-3-2-8(14)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyBVHYCGRNSVFKJF-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione (CID 107604189) is 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(c2ccc(I)cc2Cl)C1=O.
What is the InChIKey of 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is BVHYCGRNSVFKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2O2/c1-7-12(18)16(5-4-11(17)15-7)10-3-2-8(14)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,17).
What are the key properties of 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 378.60 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107604189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).