3-prop-2-enyl-1H-pyrrole

C7H9N — CID 14247123

IUPAC3-prop-2-enyl-1H-pyrrole
SMILESC=CCc1cc[nH]c1
InChIInChI=1S/C7H9N/c1-2-3-7-4-5-8-6-7/h2,4-6,8H,1,3H2
InChIKeyBJUCOMKNIWVOLM-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.74
Rot. Bonds2

About 3-prop-2-enyl-1H-pyrrole

3-prop-2-enyl-1H-pyrrole (PubChem CID 14247123) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 3-prop-2-enyl-1H-pyrrole.

Molecular Properties

Compound Name3-prop-2-enyl-1H-pyrrole
PubChem CID14247123
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name3-prop-2-enyl-1H-pyrrole
SMILESC=CCc1cc[nH]c1
InChIInChI=1S/C7H9N/c1-2-3-7-4-5-8-6-7/h2,4-6,8H,1,3H2
InChIKeyBJUCOMKNIWVOLM-UHFFFAOYSA-N
XLogP1.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-prop-2-enyl-1H-pyrrole?
The IUPAC name of 3-prop-2-enyl-1H-pyrrole (CID 14247123) is 3-prop-2-enyl-1H-pyrrole.
What is the SMILES notation for 3-prop-2-enyl-1H-pyrrole?
The canonical SMILES for 3-prop-2-enyl-1H-pyrrole is C=CCc1cc[nH]c1.
What is the InChIKey of 3-prop-2-enyl-1H-pyrrole?
The InChIKey is BJUCOMKNIWVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-2-3-7-4-5-8-6-7/h2,4-6,8H,1,3H2.
What are the key properties of 3-prop-2-enyl-1H-pyrrole?
3-prop-2-enyl-1H-pyrrole has a molecular weight of 107.16 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1H-pyrrole is sourced from PubChem (CID 14247123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).