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

C5H9NO — CID 58550605

IUPAC2,3,4,7-tetrahydro-1,3-oxazepine
SMILESC1=CCOCNC1
InChIInChI=1S/C5H9NO/c1-2-4-7-5-6-3-1/h1-2,6H,3-5H2
InChIKeyGTKRCPWFDHALPM-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.12
Rot. Bonds

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

2,3,4,7-tetrahydro-1,3-oxazepine (PubChem CID 58550605) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1,3-oxazepine.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1,3-oxazepine
PubChem CID58550605
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name2,3,4,7-tetrahydro-1,3-oxazepine
SMILESC1=CCOCNC1
InChIInChI=1S/C5H9NO/c1-2-4-7-5-6-3-1/h1-2,6H,3-5H2
InChIKeyGTKRCPWFDHALPM-UHFFFAOYSA-N
XLogP0.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydro-1,3-oxazepine?
The IUPAC name of 2,3,4,7-tetrahydro-1,3-oxazepine (CID 58550605) is 2,3,4,7-tetrahydro-1,3-oxazepine.
What is the SMILES notation for 2,3,4,7-tetrahydro-1,3-oxazepine?
The canonical SMILES for 2,3,4,7-tetrahydro-1,3-oxazepine is C1=CCOCNC1.
What is the InChIKey of 2,3,4,7-tetrahydro-1,3-oxazepine?
The InChIKey is GTKRCPWFDHALPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-2-4-7-5-6-3-1/h1-2,6H,3-5H2.
What are the key properties of 2,3,4,7-tetrahydro-1,3-oxazepine?
2,3,4,7-tetrahydro-1,3-oxazepine has a molecular weight of 99.13 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-1,3-oxazepine is sourced from PubChem (CID 58550605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).