1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione

C13H13N3O3 — CID 163231144

IUPAC1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione
SMILESCN1Cc2ccc(N3CCC(=O)NC3=O)cc2C1=O
InChIInChI=1S/C13H13N3O3/c1-15-7-8-2-3-9(6-10(8)12(15)18)16-5-4-11(17)14-13(16)19/h2-3,6H,4-5,7H2,1H3,(H,14,17,19)
InChIKeyIXXPBYBXNUMSIF-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.72
Rot. Bonds1

About 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione

1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione (PubChem CID 163231144) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione
PubChem CID163231144
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione
SMILESCN1Cc2ccc(N3CCC(=O)NC3=O)cc2C1=O
InChIInChI=1S/C13H13N3O3/c1-15-7-8-2-3-9(6-10(8)12(15)18)16-5-4-11(17)14-13(16)19/h2-3,6H,4-5,7H2,1H3,(H,14,17,19)
InChIKeyIXXPBYBXNUMSIF-UHFFFAOYSA-N
XLogP0.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione (CID 163231144) is 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione is CN1Cc2ccc(N3CCC(=O)NC3=O)cc2C1=O.
What is the InChIKey of 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione?
The InChIKey is IXXPBYBXNUMSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-15-7-8-2-3-9(6-10(8)12(15)18)16-5-4-11(17)14-13(16)19/h2-3,6H,4-5,7H2,1H3,(H,14,17,19).
What are the key properties of 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione?
1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione has a molecular weight of 259.26 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-oxo-1H-isoindol-5-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 163231144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).