1,2,3,8-tetrahydrocyclohepta[c]pyrrole

C9H11N — CID 57134529

IUPAC1,2,3,8-tetrahydrocyclohepta[c]pyrrole
SMILESC1=CCC2=C(C=C1)CNC2
InChIInChI=1S/C9H11N/c1-2-4-8-6-10-7-9(8)5-3-1/h1-4,10H,5-7H2
InChIKeyHTQQQJATBOYNDD-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.40
Rot. Bonds

About 1,2,3,8-tetrahydrocyclohepta[c]pyrrole

1,2,3,8-tetrahydrocyclohepta[c]pyrrole (PubChem CID 57134529) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 1,2,3,8-tetrahydrocyclohepta[c]pyrrole.

Molecular Properties

Compound Name1,2,3,8-tetrahydrocyclohepta[c]pyrrole
PubChem CID57134529
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name1,2,3,8-tetrahydrocyclohepta[c]pyrrole
SMILESC1=CCC2=C(C=C1)CNC2
InChIInChI=1S/C9H11N/c1-2-4-8-6-10-7-9(8)5-3-1/h1-4,10H,5-7H2
InChIKeyHTQQQJATBOYNDD-UHFFFAOYSA-N
XLogP1.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,2,3,8-tetrahydrocyclohepta[c]pyrrole 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 1,2,3,8-tetrahydrocyclohepta[c]pyrrole?
The IUPAC name of 1,2,3,8-tetrahydrocyclohepta[c]pyrrole (CID 57134529) is 1,2,3,8-tetrahydrocyclohepta[c]pyrrole.
What is the SMILES notation for 1,2,3,8-tetrahydrocyclohepta[c]pyrrole?
The canonical SMILES for 1,2,3,8-tetrahydrocyclohepta[c]pyrrole is C1=CCC2=C(C=C1)CNC2.
What is the InChIKey of 1,2,3,8-tetrahydrocyclohepta[c]pyrrole?
The InChIKey is HTQQQJATBOYNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-4-8-6-10-7-9(8)5-3-1/h1-4,10H,5-7H2.
What are the key properties of 1,2,3,8-tetrahydrocyclohepta[c]pyrrole?
1,2,3,8-tetrahydrocyclohepta[c]pyrrole has a molecular weight of 133.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,8-tetrahydrocyclohepta[c]pyrrole is sourced from PubChem (CID 57134529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).