6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione

C13H16N2O2 — CID 81070323

IUPAC6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
SMILESCc1cccc(N2C(=O)CC(C)CNC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(6-9)15-12(16)7-10(2)8-14-13(15)17/h3-6,10H,7-8H2,1-2H3,(H,14,17)
InChIKeyXPGOAMCFXKJLNF-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.08
Rot. Bonds1

About 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione

6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione (PubChem CID 81070323) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
PubChem CID81070323
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
SMILESCc1cccc(N2C(=O)CC(C)CNC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(6-9)15-12(16)7-10(2)8-14-13(15)17/h3-6,10H,7-8H2,1-2H3,(H,14,17)
InChIKeyXPGOAMCFXKJLNF-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
The IUPAC name of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione (CID 81070323) is 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione.
What is the SMILES notation for 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
The canonical SMILES for 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione is Cc1cccc(N2C(=O)CC(C)CNC2=O)c1.
What is the InChIKey of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
The InChIKey is XPGOAMCFXKJLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-4-3-5-11(6-9)15-12(16)7-10(2)8-14-13(15)17/h3-6,10H,7-8H2,1-2H3,(H,14,17).
What are the key properties of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione has a molecular weight of 232.28 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione is sourced from PubChem (CID 81070323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).