1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine

C8H10N2 — CID 143712177

IUPAC1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine
SMILESC1=CCC2C=CNC2N=C1
InChIInChI=1S/C8H10N2/c1-2-5-9-8-7(3-1)4-6-10-8/h1-2,4-8,10H,3H2
InChIKeyYCXRSDJMHWOEMH-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.08
Rot. Bonds

About 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine

1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine (PubChem CID 143712177) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine
PubChem CID143712177
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine
SMILESC1=CCC2C=CNC2N=C1
InChIInChI=1S/C8H10N2/c1-2-5-9-8-7(3-1)4-6-10-8/h1-2,4-8,10H,3H2
InChIKeyYCXRSDJMHWOEMH-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,3a,4,8a-tetrahydropyrrolo[2,3-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

Related Compounds

4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one
CID 69358820
3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridine
CID 91307094
2,3-dihydropyridine-2-thiol
CID 91440046
N-methyl-2,3-dihydropyridin-2-amine
CID 138478210
2-propan-2-yl-2,3-dihydropyridine
CID 91526421
2,6-diazabicyclo[5.1.0]octa-2,4-diene
CID 55287586
3-(2,3-dihydropyridin-2-yl)morpholine
CID 91173291
2-(2,2-dimethylpropyl)-2,3-dihydropyridine
CID 123985988
(10aR)-4a,5,10,10a-tetrahydrobenzo[g]quinoline
CID 146334835
2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
CID 19780221
3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 89026715
2-propan-2-yl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine
CID 118489358

Frequently Asked Questions

What is the IUPAC name of 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine?
The IUPAC name of 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine (CID 143712177) is 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine?
The canonical SMILES for 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine is C1=CCC2C=CNC2N=C1.
What is the InChIKey of 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine?
The InChIKey is YCXRSDJMHWOEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-5-9-8-7(3-1)4-6-10-8/h1-2,4-8,10H,3H2.
What are the key properties of 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine?
1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine has a molecular weight of 134.18 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,4,8a-tetrahydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 143712177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).