3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine

C9H17NO — CID 135040132

IUPAC3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine
SMILESCCC1=NOC(C)(C)CCC1
InChIInChI=1S/C9H17NO/c1-4-8-6-5-7-9(2,3)11-10-8/h4-7H2,1-3H3
InChIKeyGRTFXXXAASTJIX-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.73
Rot. Bonds1

About 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine

3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine (PubChem CID 135040132) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine.

Molecular Properties

Compound Name3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine
PubChem CID135040132
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine
SMILESCCC1=NOC(C)(C)CCC1
InChIInChI=1S/C9H17NO/c1-4-8-6-5-7-9(2,3)11-10-8/h4-7H2,1-3H3
InChIKeyGRTFXXXAASTJIX-UHFFFAOYSA-N
XLogP2.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine?
The IUPAC name of 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine (CID 135040132) is 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine.
What is the SMILES notation for 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine?
The canonical SMILES for 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine is CCC1=NOC(C)(C)CCC1.
What is the InChIKey of 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine?
The InChIKey is GRTFXXXAASTJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-8-6-5-7-9(2,3)11-10-8/h4-7H2,1-3H3.
What are the key properties of 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine?
3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine has a molecular weight of 155.24 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7,7-dimethyl-5,6-dihydro-4H-oxazepine is sourced from PubChem (CID 135040132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).