3-(oxolan-3-yl)-1,3-diazepane-2,4-dione

C9H14N2O3 — CID 80541121

IUPAC3-(oxolan-3-yl)-1,3-diazepane-2,4-dione
SMILESO=C1CCCNC(=O)N1C1CCOC1
InChIInChI=1S/C9H14N2O3/c12-8-2-1-4-10-9(13)11(8)7-3-5-14-6-7/h7H,1-6H2,(H,10,13)
InChIKeyFZHPZVCXLMLUMW-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.11
Rot. Bonds1

About 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione

3-(oxolan-3-yl)-1,3-diazepane-2,4-dione (PubChem CID 80541121) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name3-(oxolan-3-yl)-1,3-diazepane-2,4-dione
PubChem CID80541121
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(oxolan-3-yl)-1,3-diazepane-2,4-dione
SMILESO=C1CCCNC(=O)N1C1CCOC1
InChIInChI=1S/C9H14N2O3/c12-8-2-1-4-10-9(13)11(8)7-3-5-14-6-7/h7H,1-6H2,(H,10,13)
InChIKeyFZHPZVCXLMLUMW-UHFFFAOYSA-N
XLogP0.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione?
The IUPAC name of 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione (CID 80541121) is 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione.
What is the SMILES notation for 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione?
The canonical SMILES for 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione is O=C1CCCNC(=O)N1C1CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione?
The InChIKey is FZHPZVCXLMLUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c12-8-2-1-4-10-9(13)11(8)7-3-5-14-6-7/h7H,1-6H2,(H,10,13).
What are the key properties of 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione?
3-(oxolan-3-yl)-1,3-diazepane-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-1,3-diazepane-2,4-dione is sourced from PubChem (CID 80541121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).