1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

C8H8N2O2 — CID 3085877

IUPAC1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCNC(=O)c2[nH]ccc21
InChIInChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12)
InChIKeyAAPGLCCSVSGLFH-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.33
Rot. Bonds

About 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 3085877) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
PubChem CID3085877
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCNC(=O)c2[nH]ccc21
InChIInChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12)
InChIKeyAAPGLCCSVSGLFH-UHFFFAOYSA-N
XLogP0.33
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (CID 3085877) is 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is O=C1CCNC(=O)c2[nH]ccc21.
What is the InChIKey of 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is AAPGLCCSVSGLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12).
What are the key properties of 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 164.16 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 3085877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).