3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine

C8H12N2 — CID 58117527

IUPAC3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine
SMILESC1=NC2=C(C1)CCNCC2
InChIInChI=1S/C8H12N2/c1-4-9-5-3-8-7(1)2-6-10-8/h6,9H,1-5H2
InChIKeyCWFQURKMZBMHFX-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.10
Rot. Bonds

About 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine

3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine (PubChem CID 58117527) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine
PubChem CID58117527
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine
SMILESC1=NC2=C(C1)CCNCC2
InChIInChI=1S/C8H12N2/c1-4-9-5-3-8-7(1)2-6-10-8/h6,9H,1-5H2
InChIKeyCWFQURKMZBMHFX-UHFFFAOYSA-N
XLogP1.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine 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

5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium
CID 58124011
3,4,5,6,7,8-Hexahydro-1,6-naphthyridine
CID 68747089
6-methyl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine
CID 148047023
3,4,5,6,7,8-Hexahydro-1,6-naphthyridin-1-ium
CID 173071567
1,2,3,4,5,8-Hexahydro-1,6-naphthyridine
CID 173071579
1,2,3,4,7,8-Hexahydro-1,6-naphthyridine
CID 173072230
1,2,3,4,7,8-Hexahydro-1,6-naphthyridin-6-ium
CID 173072363

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine?
The IUPAC name of 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine (CID 58117527) is 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine.
What is the SMILES notation for 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine?
The canonical SMILES for 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine is C1=NC2=C(C1)CCNCC2.
What is the InChIKey of 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine?
The InChIKey is CWFQURKMZBMHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-9-5-3-8-7(1)2-6-10-8/h6,9H,1-5H2.
What are the key properties of 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine?
3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine has a molecular weight of 136.20 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydropyrrolo[2,3-d]azepine is sourced from PubChem (CID 58117527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).