3-benzyl-1H-pyrrole

C11H11N — CID 11768828

IUPAC3-benzyl-1H-pyrrole
SMILESc1ccc(Cc2cc[nH]c2)cc1
InChIInChI=1S/C11H11N/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-7,9,12H,8H2
InChIKeyLHHBKYRYNRHXNL-UHFFFAOYSA-N
MW157.22 g/mol
LogP2.61
Rot. Bonds2

About 3-benzyl-1H-pyrrole

3-benzyl-1H-pyrrole (PubChem CID 11768828) has the molecular formula C11H11N and a molecular weight of 157.22 g/mol. Its IUPAC name is 3-benzyl-1H-pyrrole.

Molecular Properties

Compound Name3-benzyl-1H-pyrrole
PubChem CID11768828
Molecular FormulaC11H11N
Molecular Weight157.22 g/mol
Exact Mass157.09
IUPAC Name3-benzyl-1H-pyrrole
SMILESc1ccc(Cc2cc[nH]c2)cc1
InChIInChI=1S/C11H11N/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-7,9,12H,8H2
InChIKeyLHHBKYRYNRHXNL-UHFFFAOYSA-N
XLogP2.61
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1H-pyrrole?
The IUPAC name of 3-benzyl-1H-pyrrole (CID 11768828) is 3-benzyl-1H-pyrrole.
What is the SMILES notation for 3-benzyl-1H-pyrrole?
The canonical SMILES for 3-benzyl-1H-pyrrole is c1ccc(Cc2cc[nH]c2)cc1.
What is the InChIKey of 3-benzyl-1H-pyrrole?
The InChIKey is LHHBKYRYNRHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-7,9,12H,8H2.
What are the key properties of 3-benzyl-1H-pyrrole?
3-benzyl-1H-pyrrole has a molecular weight of 157.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-pyrrole is sourced from PubChem (CID 11768828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).