1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione

C18H14N2O6 — CID 10316093

IUPAC1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione
SMILESO=C1N(Cc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O6/c21-17-19(7-11-1-3-13-15(5-11)25-9-23-13)18(22)20(17)8-12-2-4-14-16(6-12)26-10-24-14/h1-6H,7-10H2
InChIKeyJGFZRSBSYGIRSR-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.70
Rot. Bonds4

About 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione

1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione (PubChem CID 10316093) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione
PubChem CID10316093
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione
SMILESO=C1N(Cc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O6/c21-17-19(7-11-1-3-13-15(5-11)25-9-23-13)18(22)20(17)8-12-2-4-14-16(6-12)26-10-24-14/h1-6H,7-10H2
InChIKeyJGFZRSBSYGIRSR-UHFFFAOYSA-N
XLogP2.70
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione?
The IUPAC name of 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione (CID 10316093) is 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione.
What is the SMILES notation for 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione?
The canonical SMILES for 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione is O=C1N(Cc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione?
The InChIKey is JGFZRSBSYGIRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-17-19(7-11-1-3-13-15(5-11)25-9-23-13)18(22)20(17)8-12-2-4-14-16(6-12)26-10-24-14/h1-6H,7-10H2.
What are the key properties of 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione?
1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione has a molecular weight of 354.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzodioxol-5-ylmethyl)-1,3-diazetidine-2,4-dione is sourced from PubChem (CID 10316093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).