1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C14H16N2O3 — CID 79909620

IUPAC1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1NCC(=O)N(CC2CCOC2)c2ccccc21
InChIInChI=1S/C14H16N2O3/c17-13-7-15-14(18)11-3-1-2-4-12(11)16(13)8-10-5-6-19-9-10/h1-4,10H,5-9H2,(H,15,18)
InChIKeyQSGUPVTXPUWOQO-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.80
Rot. Bonds2

About 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 79909620) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID79909620
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1NCC(=O)N(CC2CCOC2)c2ccccc21
InChIInChI=1S/C14H16N2O3/c17-13-7-15-14(18)11-3-1-2-4-12(11)16(13)8-10-5-6-19-9-10/h1-4,10H,5-9H2,(H,15,18)
InChIKeyQSGUPVTXPUWOQO-UHFFFAOYSA-N
XLogP0.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 79909620) is 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is O=C1NCC(=O)N(CC2CCOC2)c2ccccc21.
What is the InChIKey of 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is QSGUPVTXPUWOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13-7-15-14(18)11-3-1-2-4-12(11)16(13)8-10-5-6-19-9-10/h1-4,10H,5-9H2,(H,15,18).
What are the key properties of 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 260.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 79909620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).