2-prop-2-enyl-2H-pyrrole

C7H9N — CID 123769832

IUPAC2-prop-2-enyl-2H-pyrrole
SMILESC=CCC1C=CC=N1
InChIInChI=1S/C7H9N/c1-2-4-7-5-3-6-8-7/h2-3,5-7H,1,4H2
InChIKeyRLOXGTNRVURUAL-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.57
Rot. Bonds2

About 2-prop-2-enyl-2H-pyrrole

2-prop-2-enyl-2H-pyrrole (PubChem CID 123769832) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 2-prop-2-enyl-2H-pyrrole.

Molecular Properties

Compound Name2-prop-2-enyl-2H-pyrrole
PubChem CID123769832
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name2-prop-2-enyl-2H-pyrrole
SMILESC=CCC1C=CC=N1
InChIInChI=1S/C7H9N/c1-2-4-7-5-3-6-8-7/h2-3,5-7H,1,4H2
InChIKeyRLOXGTNRVURUAL-UHFFFAOYSA-N
XLogP1.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.57
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-prop-2-enyl-2H-pyrrole?
The IUPAC name of 2-prop-2-enyl-2H-pyrrole (CID 123769832) is 2-prop-2-enyl-2H-pyrrole.
What is the SMILES notation for 2-prop-2-enyl-2H-pyrrole?
The canonical SMILES for 2-prop-2-enyl-2H-pyrrole is C=CCC1C=CC=N1.
What is the InChIKey of 2-prop-2-enyl-2H-pyrrole?
The InChIKey is RLOXGTNRVURUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-2-4-7-5-3-6-8-7/h2-3,5-7H,1,4H2.
What are the key properties of 2-prop-2-enyl-2H-pyrrole?
2-prop-2-enyl-2H-pyrrole has a molecular weight of 107.16 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2H-pyrrole is sourced from PubChem (CID 123769832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).