1-benzyl-2,5-dihydropyrrole

C11H13N — CID 561506

IUPAC1-benzyl-2,5-dihydropyrrole
SMILESC1=CCN(Cc2ccccc2)C1
InChIInChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-7H,8-10H2
InChIKeyLRFHKHHUKGZIGE-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.06
Rot. Bonds2

About 1-benzyl-2,5-dihydropyrrole

1-benzyl-2,5-dihydropyrrole (PubChem CID 561506) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-benzyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-benzyl-2,5-dihydropyrrole
PubChem CID561506
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1-benzyl-2,5-dihydropyrrole
SMILESC1=CCN(Cc2ccccc2)C1
InChIInChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-7H,8-10H2
InChIKeyLRFHKHHUKGZIGE-UHFFFAOYSA-N
XLogP2.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.06
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 1-benzyl-2,5-dihydropyrrole?
The IUPAC name of 1-benzyl-2,5-dihydropyrrole (CID 561506) is 1-benzyl-2,5-dihydropyrrole.
What is the SMILES notation for 1-benzyl-2,5-dihydropyrrole?
The canonical SMILES for 1-benzyl-2,5-dihydropyrrole is C1=CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-2,5-dihydropyrrole?
The InChIKey is LRFHKHHUKGZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-7H,8-10H2.
What are the key properties of 1-benzyl-2,5-dihydropyrrole?
1-benzyl-2,5-dihydropyrrole has a molecular weight of 159.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dihydropyrrole is sourced from PubChem (CID 561506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).