9-amino-1,4-benzoxazepine-3,5-dione

C9H8N2O3 — CID 131172420

IUPAC9-amino-1,4-benzoxazepine-3,5-dione
SMILESNc1cccc2c1OCC(=O)NC2=O
InChIInChI=1S/C9H8N2O3/c10-6-3-1-2-5-8(6)14-4-7(12)11-9(5)13/h1-3H,4,10H2,(H,11,12,13)
InChIKeyFUHFWENJLZJDIK-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.08
Rot. Bonds

About 9-amino-1,4-benzoxazepine-3,5-dione

9-amino-1,4-benzoxazepine-3,5-dione (PubChem CID 131172420) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 9-amino-1,4-benzoxazepine-3,5-dione.

Molecular Properties

Compound Name9-amino-1,4-benzoxazepine-3,5-dione
PubChem CID131172420
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name9-amino-1,4-benzoxazepine-3,5-dione
SMILESNc1cccc2c1OCC(=O)NC2=O
InChIInChI=1S/C9H8N2O3/c10-6-3-1-2-5-8(6)14-4-7(12)11-9(5)13/h1-3H,4,10H2,(H,11,12,13)
InChIKeyFUHFWENJLZJDIK-UHFFFAOYSA-N
XLogP-0.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-1,4-benzoxazepine-3,5-dione?
The IUPAC name of 9-amino-1,4-benzoxazepine-3,5-dione (CID 131172420) is 9-amino-1,4-benzoxazepine-3,5-dione.
What is the SMILES notation for 9-amino-1,4-benzoxazepine-3,5-dione?
The canonical SMILES for 9-amino-1,4-benzoxazepine-3,5-dione is Nc1cccc2c1OCC(=O)NC2=O.
What is the InChIKey of 9-amino-1,4-benzoxazepine-3,5-dione?
The InChIKey is FUHFWENJLZJDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-6-3-1-2-5-8(6)14-4-7(12)11-9(5)13/h1-3H,4,10H2,(H,11,12,13).
What are the key properties of 9-amino-1,4-benzoxazepine-3,5-dione?
9-amino-1,4-benzoxazepine-3,5-dione has a molecular weight of 192.17 g/mol, XLogP of -0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-1,4-benzoxazepine-3,5-dione is sourced from PubChem (CID 131172420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).