3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole

C9H13N — CID 163708868

IUPAC3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole
SMILESCC1CCC1C1C#CNC1
InChIInChI=1S/C9H13N/c1-7-2-3-9(7)8-4-5-10-6-8/h7-10H,2-3,6H2,1H3
InChIKeyKHLHMDWHVNYNEW-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.21
Rot. Bonds1

About 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole

3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole (PubChem CID 163708868) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole
PubChem CID163708868
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole
SMILESCC1CCC1C1C#CNC1
InChIInChI=1S/C9H13N/c1-7-2-3-9(7)8-4-5-10-6-8/h7-10H,2-3,6H2,1H3
InChIKeyKHLHMDWHVNYNEW-UHFFFAOYSA-N
XLogP1.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-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 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole?
The IUPAC name of 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole (CID 163708868) is 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole.
What is the SMILES notation for 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole?
The canonical SMILES for 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole is CC1CCC1C1C#CNC1.
What is the InChIKey of 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole?
The InChIKey is KHLHMDWHVNYNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-2-3-9(7)8-4-5-10-6-8/h7-10H,2-3,6H2,1H3.
What are the key properties of 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole?
3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole has a molecular weight of 135.21 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclobutyl)-4,5-didehydro-2,3-dihydro-1H-pyrrole is sourced from PubChem (CID 163708868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).