2,3,3-trimethylcyclohepta[b]pyrrole

C12H13N — CID 91566159

IUPAC2,3,3-trimethylcyclohepta[b]pyrrole
SMILESCC1=NC2=C(C=C=CC=C2)C1(C)C
InChIInChI=1S/C12H13N/c1-9-12(2,3)10-7-5-4-6-8-11(10)13-9/h4,6-8H,1-3H3
InChIKeyVDWMMWMZOSGLBU-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.02
Rot. Bonds

About 2,3,3-trimethylcyclohepta[b]pyrrole

2,3,3-trimethylcyclohepta[b]pyrrole (PubChem CID 91566159) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,3,3-trimethylcyclohepta[b]pyrrole.

Molecular Properties

Compound Name2,3,3-trimethylcyclohepta[b]pyrrole
PubChem CID91566159
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2,3,3-trimethylcyclohepta[b]pyrrole
SMILESCC1=NC2=C(C=C=CC=C2)C1(C)C
InChIInChI=1S/C12H13N/c1-9-12(2,3)10-7-5-4-6-8-11(10)13-9/h4,6-8H,1-3H3
InChIKeyVDWMMWMZOSGLBU-UHFFFAOYSA-N
XLogP3.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3,3-trimethylcyclohepta[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

Related Compounds

5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
CID 142292207
Bis(azafulvenyl)dimethylmethane
CID 129845376
potassium 2,3,3-trimethyl-5H-indol-5-ide
CID 58220092
sodium 2,3,3-trimethyl-5H-indol-5-ide
CID 58567027
2,3,3-Trimethyl-6,7-dihydroindole
CID 89133198
4-[(1Z)-buta-1,3-dienyl]-2,3,3,5-tetramethylpyrrole
CID 89512841
2,3-Dimethyl-7-methylidene-3,4-dihydroazepine
CID 90058260
N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine
CID 91372726
2,3,3,5,5-Pentamethylcyclohepta[b]pyrrole
CID 123731253
(5E)-5-[(Z)-but-2-enylidene]-2,3,3-trimethyl-4-methylidenepyrrole
CID 124196299
2,4-dimethyl-5-(2-methylprop-1-enyl)-3H-pyrrole
CID 129019054
(4Z)-4-[(Z)-but-2-enylidene]-2,3,3-trimethyl-5-methylidenepyrrole
CID 130471558

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylcyclohepta[b]pyrrole?
The IUPAC name of 2,3,3-trimethylcyclohepta[b]pyrrole (CID 91566159) is 2,3,3-trimethylcyclohepta[b]pyrrole.
What is the SMILES notation for 2,3,3-trimethylcyclohepta[b]pyrrole?
The canonical SMILES for 2,3,3-trimethylcyclohepta[b]pyrrole is CC1=NC2=C(C=C=CC=C2)C1(C)C.
What is the InChIKey of 2,3,3-trimethylcyclohepta[b]pyrrole?
The InChIKey is VDWMMWMZOSGLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-9-12(2,3)10-7-5-4-6-8-11(10)13-9/h4,6-8H,1-3H3.
What are the key properties of 2,3,3-trimethylcyclohepta[b]pyrrole?
2,3,3-trimethylcyclohepta[b]pyrrole has a molecular weight of 171.24 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylcyclohepta[b]pyrrole is sourced from PubChem (CID 91566159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).