6,7-dihydro-1H-3,1-benzoxazepin-2-one

C9H9NO2 — CID 141202603

IUPAC6,7-dihydro-1H-3,1-benzoxazepin-2-one
SMILESO=C1NC2=C(C=CO1)CCC=C2
InChIInChI=1S/C9H9NO2/c11-9-10-8-4-2-1-3-7(8)5-6-12-9/h2,4-6H,1,3H2,(H,10,11)
InChIKeyLGNIXXRUJFMPFC-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.84
Rot. Bonds

About 6,7-dihydro-1H-3,1-benzoxazepin-2-one

6,7-dihydro-1H-3,1-benzoxazepin-2-one (PubChem CID 141202603) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 6,7-dihydro-1H-3,1-benzoxazepin-2-one.

Molecular Properties

Compound Name6,7-dihydro-1H-3,1-benzoxazepin-2-one
PubChem CID141202603
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name6,7-dihydro-1H-3,1-benzoxazepin-2-one
SMILESO=C1NC2=C(C=CO1)CCC=C2
InChIInChI=1S/C9H9NO2/c11-9-10-8-4-2-1-3-7(8)5-6-12-9/h2,4-6H,1,3H2,(H,10,11)
InChIKeyLGNIXXRUJFMPFC-UHFFFAOYSA-N
XLogP1.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-1H-3,1-benzoxazepin-2-one?
The IUPAC name of 6,7-dihydro-1H-3,1-benzoxazepin-2-one (CID 141202603) is 6,7-dihydro-1H-3,1-benzoxazepin-2-one.
What is the SMILES notation for 6,7-dihydro-1H-3,1-benzoxazepin-2-one?
The canonical SMILES for 6,7-dihydro-1H-3,1-benzoxazepin-2-one is O=C1NC2=C(C=CO1)CCC=C2.
What is the InChIKey of 6,7-dihydro-1H-3,1-benzoxazepin-2-one?
The InChIKey is LGNIXXRUJFMPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9-10-8-4-2-1-3-7(8)5-6-12-9/h2,4-6H,1,3H2,(H,10,11).
What are the key properties of 6,7-dihydro-1H-3,1-benzoxazepin-2-one?
6,7-dihydro-1H-3,1-benzoxazepin-2-one has a molecular weight of 163.18 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-1H-3,1-benzoxazepin-2-one is sourced from PubChem (CID 141202603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).