2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine

C5H9NO — CID 175713370

IUPAC2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine
SMILES[2H]C1CN=CCCO1
InChIInChI=1S/C5H9NO/c1-2-6-3-5-7-4-1/h2H,1,3-5H2/i5D
InChIKeyDVGPNJAHRGTQJY-UICOGKGYSA-N
MW100.14 g/mol
LogP0.48
Rot. Bonds

About 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine

2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine (PubChem CID 175713370) has the molecular formula C5H9NO and a molecular weight of 100.14 g/mol. Its IUPAC name is 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine.

Molecular Properties

Compound Name2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine
PubChem CID175713370
Molecular FormulaC5H9NO
Molecular Weight100.14 g/mol
Exact Mass100.07
IUPAC Name2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine
SMILES[2H]C1CN=CCCO1
InChIInChI=1S/C5H9NO/c1-2-6-3-5-7-4-1/h2H,1,3-5H2/i5D
InChIKeyDVGPNJAHRGTQJY-UICOGKGYSA-N
XLogP0.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.14
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 134902405
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(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine
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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine?
The IUPAC name of 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine (CID 175713370) is 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine.
What is the SMILES notation for 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine?
The canonical SMILES for 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine is [2H]C1CN=CCCO1.
What is the InChIKey of 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine?
The InChIKey is DVGPNJAHRGTQJY-UICOGKGYSA-N. The full InChI is InChI=1S/C5H9NO/c1-2-6-3-5-7-4-1/h2H,1,3-5H2/i5D.
What are the key properties of 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine?
2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine has a molecular weight of 100.14 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2,3,6,7-tetrahydro-1,4-oxazepine is sourced from PubChem (CID 175713370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).