3-ethyl-1-phenylpyrrole

C12H13N — CID 21279644

IUPAC3-ethyl-1-phenylpyrrole
SMILESCCc1ccn(-c2ccccc2)c1
InChIInChI=1S/C12H13N/c1-2-11-8-9-13(10-11)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyNIBNIYBSUWLRRZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.04
Rot. Bonds2

About 3-ethyl-1-phenylpyrrole

3-ethyl-1-phenylpyrrole (PubChem CID 21279644) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-ethyl-1-phenylpyrrole.

Molecular Properties

Compound Name3-ethyl-1-phenylpyrrole
PubChem CID21279644
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-ethyl-1-phenylpyrrole
SMILESCCc1ccn(-c2ccccc2)c1
InChIInChI=1S/C12H13N/c1-2-11-8-9-13(10-11)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyNIBNIYBSUWLRRZ-UHFFFAOYSA-N
XLogP3.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-phenylpyrrole?
The IUPAC name of 3-ethyl-1-phenylpyrrole (CID 21279644) is 3-ethyl-1-phenylpyrrole.
What is the SMILES notation for 3-ethyl-1-phenylpyrrole?
The canonical SMILES for 3-ethyl-1-phenylpyrrole is CCc1ccn(-c2ccccc2)c1.
What is the InChIKey of 3-ethyl-1-phenylpyrrole?
The InChIKey is NIBNIYBSUWLRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-11-8-9-13(10-11)12-6-4-3-5-7-12/h3-10H,2H2,1H3.
What are the key properties of 3-ethyl-1-phenylpyrrole?
3-ethyl-1-phenylpyrrole has a molecular weight of 171.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-phenylpyrrole is sourced from PubChem (CID 21279644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).