2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole

C13H17N — CID 91711043

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole
SMILESCc1ccc(C2CC3C=CC2C3)n1C
InChIInChI=1S/C13H17N/c1-9-3-6-13(14(9)2)12-8-10-4-5-11(12)7-10/h3-6,10-12H,7-8H2,1-2H3
InChIKeyQICCEWZDYIKTGL-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.01
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole

2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole (PubChem CID 91711043) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole
PubChem CID91711043
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole
SMILESCc1ccc(C2CC3C=CC2C3)n1C
InChIInChI=1S/C13H17N/c1-9-3-6-13(14(9)2)12-8-10-4-5-11(12)7-10/h3-6,10-12H,7-8H2,1-2H3
InChIKeyQICCEWZDYIKTGL-UHFFFAOYSA-N
XLogP3.01
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole (CID 91711043) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole is Cc1ccc(C2CC3C=CC2C3)n1C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole?
The InChIKey is QICCEWZDYIKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-9-3-6-13(14(9)2)12-8-10-4-5-11(12)7-10/h3-6,10-12H,7-8H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole?
2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole has a molecular weight of 187.29 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,5-dimethylpyrrole is sourced from PubChem (CID 91711043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).