2,3,4,5-tetrahydro-1,3-oxazepine

C5H9NO — CID 21487479

IUPAC2,3,4,5-tetrahydro-1,3-oxazepine
SMILESC1=COCNCC1
InChIInChI=1S/C5H9NO/c1-2-4-7-5-6-3-1/h2,4,6H,1,3,5H2
InChIKeyYEWRUDRTWMEXSF-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.47
Rot. Bonds

About 2,3,4,5-tetrahydro-1,3-oxazepine

2,3,4,5-tetrahydro-1,3-oxazepine (PubChem CID 21487479) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,3-oxazepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,3-oxazepine
PubChem CID21487479
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name2,3,4,5-tetrahydro-1,3-oxazepine
SMILESC1=COCNCC1
InChIInChI=1S/C5H9NO/c1-2-4-7-5-6-3-1/h2,4,6H,1,3,5H2
InChIKeyYEWRUDRTWMEXSF-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propan-2-yl-2,3,4,5-tetrahydro-1,3-oxazepine
CID 18316425
N-methyl-3,4-dihydro-2H-pyran-2-amine
CID 53420680
N-methyl-2,3-dihydrofuran-2-amine
CID 54454585
N-methyl-4-[4-(methylamino)but-1-enoxy]but-3-en-1-amine
CID 57163783
N-ethyl-2,3-dihydrofuran-2-amine
CID 140339558
5-but-1-enoxy-2,3-dihydro-1H-pyrrole
CID 141242683
(E)-N-ethyl-4-methoxybut-3-en-1-amine
CID 142212519
(2Z)-5,6-dihydro-4H-1,4-oxazocine
CID 159307697
(E)-1,4-dimethoxy-N-methylbut-3-en-1-amine
CID 163602672
N-[[(E)-prop-1-enoxy]methyl]ethanamine
CID 164147218
4-ethoxy-N-methylbut-3-en-1-amine
CID 173533985
4-methoxy-N-methylbut-3-en-1-amine
CID 173533989

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,3-oxazepine?
The IUPAC name of 2,3,4,5-tetrahydro-1,3-oxazepine (CID 21487479) is 2,3,4,5-tetrahydro-1,3-oxazepine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,3-oxazepine?
The canonical SMILES for 2,3,4,5-tetrahydro-1,3-oxazepine is C1=COCNCC1.
What is the InChIKey of 2,3,4,5-tetrahydro-1,3-oxazepine?
The InChIKey is YEWRUDRTWMEXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-2-4-7-5-6-3-1/h2,4,6H,1,3,5H2.
What are the key properties of 2,3,4,5-tetrahydro-1,3-oxazepine?
2,3,4,5-tetrahydro-1,3-oxazepine has a molecular weight of 99.13 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,3-oxazepine is sourced from PubChem (CID 21487479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).