4-amino-5H-1,3-benzoxazepin-2-one

C9H8N2O2 — CID 68806976

IUPAC4-amino-5H-1,3-benzoxazepin-2-one
SMILESNC1=NC(=O)Oc2ccccc2C1
InChIInChI=1S/C9H8N2O2/c10-8-5-6-3-1-2-4-7(6)13-9(12)11-8/h1-4H,5H2,(H2,10,11,12)
InChIKeyOHBYNJKFLZNDDG-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.10
Rot. Bonds

About 4-amino-5H-1,3-benzoxazepin-2-one

4-amino-5H-1,3-benzoxazepin-2-one (PubChem CID 68806976) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-amino-5H-1,3-benzoxazepin-2-one.

Molecular Properties

Compound Name4-amino-5H-1,3-benzoxazepin-2-one
PubChem CID68806976
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name4-amino-5H-1,3-benzoxazepin-2-one
SMILESNC1=NC(=O)Oc2ccccc2C1
InChIInChI=1S/C9H8N2O2/c10-8-5-6-3-1-2-4-7(6)13-9(12)11-8/h1-4H,5H2,(H2,10,11,12)
InChIKeyOHBYNJKFLZNDDG-UHFFFAOYSA-N
XLogP1.10
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5H-1,3-benzoxazepin-2-one?
The IUPAC name of 4-amino-5H-1,3-benzoxazepin-2-one (CID 68806976) is 4-amino-5H-1,3-benzoxazepin-2-one.
What is the SMILES notation for 4-amino-5H-1,3-benzoxazepin-2-one?
The canonical SMILES for 4-amino-5H-1,3-benzoxazepin-2-one is NC1=NC(=O)Oc2ccccc2C1.
What is the InChIKey of 4-amino-5H-1,3-benzoxazepin-2-one?
The InChIKey is OHBYNJKFLZNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-8-5-6-3-1-2-4-7(6)13-9(12)11-8/h1-4H,5H2,(H2,10,11,12).
What are the key properties of 4-amino-5H-1,3-benzoxazepin-2-one?
4-amino-5H-1,3-benzoxazepin-2-one has a molecular weight of 176.18 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5H-1,3-benzoxazepin-2-one is sourced from PubChem (CID 68806976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).