1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione

C13H16N2O3 — CID 114252939

IUPAC1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCOc1ccc(C)c(N2CCC(=O)NCC2=O)c1
InChIInChI=1S/C13H16N2O3/c1-9-3-4-10(18-2)7-11(9)15-6-5-12(16)14-8-13(15)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyFUQUNDFNELQVSA-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.86
Rot. Bonds2

About 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione

1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 114252939) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
PubChem CID114252939
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCOc1ccc(C)c(N2CCC(=O)NCC2=O)c1
InChIInChI=1S/C13H16N2O3/c1-9-3-4-10(18-2)7-11(9)15-6-5-12(16)14-8-13(15)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyFUQUNDFNELQVSA-UHFFFAOYSA-N
XLogP0.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione (CID 114252939) is 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione is COc1ccc(C)c(N2CCC(=O)NCC2=O)c1.
What is the InChIKey of 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is FUQUNDFNELQVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-3-4-10(18-2)7-11(9)15-6-5-12(16)14-8-13(15)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,16).
What are the key properties of 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114252939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).