4,5,5a,9a-tetrahydro-1,5-benzoxazepine

C9H11NO — CID 90948820

IUPAC4,5,5a,9a-tetrahydro-1,5-benzoxazepine
SMILESC1=CC2NCC=COC2C=C1
InChIInChI=1S/C9H11NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-5,7-10H,6H2
InChIKeyBFSJHHWXGCOWPS-UHFFFAOYSA-N
MW149.19 g/mol
LogP0.98
Rot. Bonds

About 4,5,5a,9a-tetrahydro-1,5-benzoxazepine

4,5,5a,9a-tetrahydro-1,5-benzoxazepine (PubChem CID 90948820) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4,5,5a,9a-tetrahydro-1,5-benzoxazepine.

Molecular Properties

Compound Name4,5,5a,9a-tetrahydro-1,5-benzoxazepine
PubChem CID90948820
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4,5,5a,9a-tetrahydro-1,5-benzoxazepine
SMILESC1=CC2NCC=COC2C=C1
InChIInChI=1S/C9H11NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-5,7-10H,6H2
InChIKeyBFSJHHWXGCOWPS-UHFFFAOYSA-N
XLogP0.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,5a,9a-tetrahydro-1,5-benzoxazepine?
The IUPAC name of 4,5,5a,9a-tetrahydro-1,5-benzoxazepine (CID 90948820) is 4,5,5a,9a-tetrahydro-1,5-benzoxazepine.
What is the SMILES notation for 4,5,5a,9a-tetrahydro-1,5-benzoxazepine?
The canonical SMILES for 4,5,5a,9a-tetrahydro-1,5-benzoxazepine is C1=CC2NCC=COC2C=C1.
What is the InChIKey of 4,5,5a,9a-tetrahydro-1,5-benzoxazepine?
The InChIKey is BFSJHHWXGCOWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-5,7-10H,6H2.
What are the key properties of 4,5,5a,9a-tetrahydro-1,5-benzoxazepine?
4,5,5a,9a-tetrahydro-1,5-benzoxazepine has a molecular weight of 149.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,9a-tetrahydro-1,5-benzoxazepine is sourced from PubChem (CID 90948820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).