1,3-dimethyl-5H-cyclohepta[b]pyrrole

C11H13N — CID 89385099

IUPAC1,3-dimethyl-5H-cyclohepta[b]pyrrole
SMILESCc1cn(C)c2c1=CCC=CC=2
InChIInChI=1S/C11H13N/c1-9-8-12(2)11-7-5-3-4-6-10(9)11/h3,5-8H,4H2,1-2H3
InChIKeyZECJFQZOYYDUFA-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.85
Rot. Bonds

About 1,3-dimethyl-5H-cyclohepta[b]pyrrole

1,3-dimethyl-5H-cyclohepta[b]pyrrole (PubChem CID 89385099) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1,3-dimethyl-5H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name1,3-dimethyl-5H-cyclohepta[b]pyrrole
PubChem CID89385099
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1,3-dimethyl-5H-cyclohepta[b]pyrrole
SMILESCc1cn(C)c2c1=CCC=CC=2
InChIInChI=1S/C11H13N/c1-9-8-12(2)11-7-5-3-4-6-10(9)11/h3,5-8H,4H2,1-2H3
InChIKeyZECJFQZOYYDUFA-UHFFFAOYSA-N
XLogP0.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dimethyl-5H-cyclohepta[b]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 1,3-dimethyl-5H-cyclohepta[b]pyrrole?
The IUPAC name of 1,3-dimethyl-5H-cyclohepta[b]pyrrole (CID 89385099) is 1,3-dimethyl-5H-cyclohepta[b]pyrrole.
What is the SMILES notation for 1,3-dimethyl-5H-cyclohepta[b]pyrrole?
The canonical SMILES for 1,3-dimethyl-5H-cyclohepta[b]pyrrole is Cc1cn(C)c2c1=CCC=CC=2.
What is the InChIKey of 1,3-dimethyl-5H-cyclohepta[b]pyrrole?
The InChIKey is ZECJFQZOYYDUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-9-8-12(2)11-7-5-3-4-6-10(9)11/h3,5-8H,4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5H-cyclohepta[b]pyrrole?
1,3-dimethyl-5H-cyclohepta[b]pyrrole has a molecular weight of 159.23 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5H-cyclohepta[b]pyrrole is sourced from PubChem (CID 89385099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).