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

C13H15NO2 — CID 154328420

IUPAC1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione
SMILESO=C1CCc2ccccc2C(=O)CCCN1
InChIInChI=1S/C13H15NO2/c15-12-6-3-9-14-13(16)8-7-10-4-1-2-5-11(10)12/h1-2,4-5H,3,6-9H2,(H,14,16)
InChIKeyULBJIFAUAZIJLH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.71
Rot. Bonds

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

1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione (PubChem CID 154328420) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione.

Molecular Properties

Compound Name1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione
PubChem CID154328420
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione
SMILESO=C1CCc2ccccc2C(=O)CCCN1
InChIInChI=1S/C13H15NO2/c15-12-6-3-9-14-13(16)8-7-10-4-1-2-5-11(10)12/h1-2,4-5H,3,6-9H2,(H,14,16)
InChIKeyULBJIFAUAZIJLH-UHFFFAOYSA-N
XLogP1.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione?
The IUPAC name of 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione (CID 154328420) is 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione.
What is the SMILES notation for 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione?
The canonical SMILES for 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione is O=C1CCc2ccccc2C(=O)CCCN1.
What is the InChIKey of 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione?
The InChIKey is ULBJIFAUAZIJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12-6-3-9-14-13(16)8-7-10-4-1-2-5-11(10)12/h1-2,4-5H,3,6-9H2,(H,14,16).
What are the key properties of 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione?
1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione has a molecular weight of 217.27 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione is sourced from PubChem (CID 154328420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).