azepine-2,7-dione

C6H5NO2 — CID 15094758

IUPACazepine-2,7-dione
SMILESO=c1ccccc(=O)[nH]1
InChIInChI=1S/C6H5NO2/c8-5-3-1-2-4-6(9)7-5/h1-4H,(H,7,8,9)
InChIKeyFJQZWODWLBQDBR-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.26
Rot. Bonds

About azepine-2,7-dione

azepine-2,7-dione (PubChem CID 15094758) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is azepine-2,7-dione.

Molecular Properties

Compound Nameazepine-2,7-dione
PubChem CID15094758
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Nameazepine-2,7-dione
SMILESO=c1ccccc(=O)[nH]1
InChIInChI=1S/C6H5NO2/c8-5-3-1-2-4-6(9)7-5/h1-4H,(H,7,8,9)
InChIKeyFJQZWODWLBQDBR-UHFFFAOYSA-N
XLogP-0.26
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepine-2,7-dione?
The IUPAC name of azepine-2,7-dione (CID 15094758) is azepine-2,7-dione.
What is the SMILES notation for azepine-2,7-dione?
The canonical SMILES for azepine-2,7-dione is O=c1ccccc(=O)[nH]1.
What is the InChIKey of azepine-2,7-dione?
The InChIKey is FJQZWODWLBQDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-5-3-1-2-4-6(9)7-5/h1-4H,(H,7,8,9).
What are the key properties of azepine-2,7-dione?
azepine-2,7-dione has a molecular weight of 123.11 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepine-2,7-dione is sourced from PubChem (CID 15094758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).