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

C12H13ClN2O2 — CID 80541037

IUPAC3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione
SMILESCC1CCNC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H13ClN2O2/c1-8-5-6-14-12(17)15(11(8)16)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,14,17)
InChIKeyTZLBOEAMXIVSKH-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.42
Rot. Bonds1

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

3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione (PubChem CID 80541037) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione
PubChem CID80541037
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione
SMILESCC1CCNC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H13ClN2O2/c1-8-5-6-14-12(17)15(11(8)16)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,14,17)
InChIKeyTZLBOEAMXIVSKH-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-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 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione (CID 80541037) is 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione is CC1CCNC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione?
The InChIKey is TZLBOEAMXIVSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8-5-6-14-12(17)15(11(8)16)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,14,17).
What are the key properties of 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione?
3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione has a molecular weight of 252.70 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione is sourced from PubChem (CID 80541037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).