1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine

C8H10N2 — CID 67726139

IUPAC1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine
SMILESC1=CC=C2NCCC2N=C1
InChIInChI=1S/C8H10N2/c1-2-5-9-8-4-6-10-7(8)3-1/h1-3,5,8,10H,4,6H2
InChIKeyROLLDAPTJOCWOZ-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.87
Rot. Bonds

About 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine

1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine (PubChem CID 67726139) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine
PubChem CID67726139
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine
SMILESC1=CC=C2NCCC2N=C1
InChIInChI=1S/C8H10N2/c1-2-5-9-8-4-6-10-7(8)3-1/h1-3,5,8,10H,4,6H2
InChIKeyROLLDAPTJOCWOZ-UHFFFAOYSA-N
XLogP0.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine?
The IUPAC name of 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine (CID 67726139) is 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine.
What is the SMILES notation for 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine?
The canonical SMILES for 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine is C1=CC=C2NCCC2N=C1.
What is the InChIKey of 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine?
The InChIKey is ROLLDAPTJOCWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-5-9-8-4-6-10-7(8)3-1/h1-3,5,8,10H,4,6H2.
What are the key properties of 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine?
1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine has a molecular weight of 134.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a-tetrahydropyrrolo[3,2-b]azepine is sourced from PubChem (CID 67726139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).