3-propan-2-yl-4,5,6,7-tetrahydrooxazepine

C8H15NO — CID 58473774

IUPAC3-propan-2-yl-4,5,6,7-tetrahydrooxazepine
SMILESCC(C)C1=NOCCCC1
InChIInChI=1S/C8H15NO/c1-7(2)8-5-3-4-6-10-9-8/h7H,3-6H2,1-2H3
InChIKeyRGCBOTSREWIROY-UHFFFAOYSA-N
MW141.21 g/mol
LogP2.20
Rot. Bonds1

About 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine

3-propan-2-yl-4,5,6,7-tetrahydrooxazepine (PubChem CID 58473774) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine.

Molecular Properties

Compound Name3-propan-2-yl-4,5,6,7-tetrahydrooxazepine
PubChem CID58473774
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-propan-2-yl-4,5,6,7-tetrahydrooxazepine
SMILESCC(C)C1=NOCCCC1
InChIInChI=1S/C8H15NO/c1-7(2)8-5-3-4-6-10-9-8/h7H,3-6H2,1-2H3
InChIKeyRGCBOTSREWIROY-UHFFFAOYSA-N
XLogP2.20
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine?
The IUPAC name of 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine (CID 58473774) is 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine.
What is the SMILES notation for 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine?
The canonical SMILES for 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine is CC(C)C1=NOCCCC1.
What is the InChIKey of 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine?
The InChIKey is RGCBOTSREWIROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-7(2)8-5-3-4-6-10-9-8/h7H,3-6H2,1-2H3.
What are the key properties of 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine?
3-propan-2-yl-4,5,6,7-tetrahydrooxazepine has a molecular weight of 141.21 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4,5,6,7-tetrahydrooxazepine is sourced from PubChem (CID 58473774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).