8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione

C11H9ClN2O3 — CID 137357538

IUPAC8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione
SMILESO=C1Nc2ccc(Cl)cc2CN2C(=O)OCC12
InChIInChI=1S/C11H9ClN2O3/c12-7-1-2-8-6(3-7)4-14-9(10(15)13-8)5-17-11(14)16/h1-3,9H,4-5H2,(H,13,15)
InChIKeyPREHPRIWMZLTIM-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.61
Rot. Bonds

About 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione

8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione (PubChem CID 137357538) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione.

Molecular Properties

Compound Name8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione
PubChem CID137357538
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione
SMILESO=C1Nc2ccc(Cl)cc2CN2C(=O)OCC12
InChIInChI=1S/C11H9ClN2O3/c12-7-1-2-8-6(3-7)4-14-9(10(15)13-8)5-17-11(14)16/h1-3,9H,4-5H2,(H,13,15)
InChIKeyPREHPRIWMZLTIM-UHFFFAOYSA-N
XLogP1.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione?
The IUPAC name of 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione (CID 137357538) is 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione.
What is the SMILES notation for 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione?
The canonical SMILES for 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione is O=C1Nc2ccc(Cl)cc2CN2C(=O)OCC12.
What is the InChIKey of 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione?
The InChIKey is PREHPRIWMZLTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-7-1-2-8-6(3-7)4-14-9(10(15)13-8)5-17-11(14)16/h1-3,9H,4-5H2,(H,13,15).
What are the key properties of 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione?
8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione has a molecular weight of 252.66 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione is sourced from PubChem (CID 137357538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).