2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine

C9H13NO — CID 173254495

IUPAC2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine
SMILESC1=CCC2NCCCOC2=C1
InChIInChI=1S/C9H13NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,5,8,10H,3-4,6-7H2
InChIKeyOLSCMMBUMYKENL-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.21
Rot. Bonds

About 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine

2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine (PubChem CID 173254495) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine.

Molecular Properties

Compound Name2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine
PubChem CID173254495
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine
SMILESC1=CCC2NCCCOC2=C1
InChIInChI=1S/C9H13NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,5,8,10H,3-4,6-7H2
InChIKeyOLSCMMBUMYKENL-UHFFFAOYSA-N
XLogP1.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine?
The IUPAC name of 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine (CID 173254495) is 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine.
What is the SMILES notation for 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine?
The canonical SMILES for 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine is C1=CCC2NCCCOC2=C1.
What is the InChIKey of 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine?
The InChIKey is OLSCMMBUMYKENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,5,8,10H,3-4,6-7H2.
What are the key properties of 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine?
2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine has a molecular weight of 151.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6-hexahydro-1,5-benzoxazepine is sourced from PubChem (CID 173254495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).