1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione

C13H16N2O2 — CID 64958545

IUPAC1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1cccc(N2CCC(=O)NCC2=O)c1C
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(10(9)2)15-7-6-12(16)14-8-13(15)17/h3-5H,6-8H2,1-2H3,(H,14,16)
InChIKeyVFSJXIQNMUPADI-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.16
Rot. Bonds1

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

1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64958545) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64958545
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1cccc(N2CCC(=O)NCC2=O)c1C
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(10(9)2)15-7-6-12(16)14-8-13(15)17/h3-5H,6-8H2,1-2H3,(H,14,16)
InChIKeyVFSJXIQNMUPADI-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione (CID 64958545) is 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione is Cc1cccc(N2CCC(=O)NCC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is VFSJXIQNMUPADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-4-3-5-11(10(9)2)15-7-6-12(16)14-8-13(15)17/h3-5H,6-8H2,1-2H3,(H,14,16).
What are the key properties of 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione?
1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 232.28 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64958545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).