4H-1-benzazepine-3,8-dione

C10H7NO2 — CID 70568790

IUPAC4H-1-benzazepine-3,8-dione
SMILESO=C1C=CC2=CCC(=O)C=NC2=C1
InChIInChI=1S/C10H7NO2/c12-8-3-1-7-2-4-9(13)6-11-10(7)5-8/h1-3,5-6H,4H2
InChIKeyOCDZXODFAQSAMK-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.98
Rot. Bonds

About 4H-1-benzazepine-3,8-dione

4H-1-benzazepine-3,8-dione (PubChem CID 70568790) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4H-1-benzazepine-3,8-dione.

Molecular Properties

Compound Name4H-1-benzazepine-3,8-dione
PubChem CID70568790
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name4H-1-benzazepine-3,8-dione
SMILESO=C1C=CC2=CCC(=O)C=NC2=C1
InChIInChI=1S/C10H7NO2/c12-8-3-1-7-2-4-9(13)6-11-10(7)5-8/h1-3,5-6H,4H2
InChIKeyOCDZXODFAQSAMK-UHFFFAOYSA-N
XLogP0.98
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-1-benzazepine-3,8-dione?
The IUPAC name of 4H-1-benzazepine-3,8-dione (CID 70568790) is 4H-1-benzazepine-3,8-dione.
What is the SMILES notation for 4H-1-benzazepine-3,8-dione?
The canonical SMILES for 4H-1-benzazepine-3,8-dione is O=C1C=CC2=CCC(=O)C=NC2=C1.
What is the InChIKey of 4H-1-benzazepine-3,8-dione?
The InChIKey is OCDZXODFAQSAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-8-3-1-7-2-4-9(13)6-11-10(7)5-8/h1-3,5-6H,4H2.
What are the key properties of 4H-1-benzazepine-3,8-dione?
4H-1-benzazepine-3,8-dione has a molecular weight of 173.17 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1-benzazepine-3,8-dione is sourced from PubChem (CID 70568790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).