1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione

C10H13NO2 — CID 24974773

IUPAC1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione
SMILESO=C1CC2=C(CCCC2)CC(=O)N1
InChIInChI=1S/C10H13NO2/c12-9-5-7-3-1-2-4-8(7)6-10(13)11-9/h1-6H2,(H,11,12,13)
InChIKeyOZYRMVVANJMUCW-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.29
Rot. Bonds

About 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione

1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione (PubChem CID 24974773) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione
PubChem CID24974773
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione
SMILESO=C1CC2=C(CCCC2)CC(=O)N1
InChIInChI=1S/C10H13NO2/c12-9-5-7-3-1-2-4-8(7)6-10(13)11-9/h1-6H2,(H,11,12,13)
InChIKeyOZYRMVVANJMUCW-UHFFFAOYSA-N
XLogP1.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepane-2,7-dione;ethane
CID 145404800
3-cyclobutylidenepyrrolidine-2,5-dione
CID 81251544
2,3,4,5-tetrahydrothiopyrano[2,3-c]pyridine-6,8-dione
CID 170306815
sodium piperidine-2,6-dione
CID 22619648
CID 70395227
CID 70395227
hydron;pyrrolidine-2,5-dione
CID 174652792
CID 157384744
CID 157384744
1,2,3,4,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-5-one
CID 20565982
1,3-diazonane-2,4,9-trione;dihydrate
CID 160784508
pyrrolidine-2,5-dione;sulfanylidenemolybdenum
CID 158754348
1,3-diazinane-2,4,6-trione;methane
CID 70575233
formic acid;piperidine-2,6-dione
CID 175983353

Frequently Asked Questions

What is the IUPAC name of 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione?
The IUPAC name of 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione (CID 24974773) is 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione.
What is the SMILES notation for 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione?
The canonical SMILES for 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione is O=C1CC2=C(CCCC2)CC(=O)N1.
What is the InChIKey of 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione?
The InChIKey is OZYRMVVANJMUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-9-5-7-3-1-2-4-8(7)6-10(13)11-9/h1-6H2,(H,11,12,13).
What are the key properties of 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione?
1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione has a molecular weight of 179.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione is sourced from PubChem (CID 24974773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).