3-benzyl-2-methyl-1H-pyrrole;ethene

C14H17N — CID 174949723

IUPAC3-benzyl-2-methyl-1H-pyrrole;ethene
SMILESC=C.Cc1[nH]ccc1Cc1ccccc1
InChIInChI=1S/C12H13N.C2H4/c1-10-12(7-8-13-10)9-11-5-3-2-4-6-11;1-2/h2-8,13H,9H2,1H3;1-2H2
InChIKeyQUVDDNQIQOPVLF-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.72
Rot. Bonds2

About 3-benzyl-2-methyl-1H-pyrrole;ethene

3-benzyl-2-methyl-1H-pyrrole;ethene (PubChem CID 174949723) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-benzyl-2-methyl-1H-pyrrole;ethene.

Molecular Properties

Compound Name3-benzyl-2-methyl-1H-pyrrole;ethene
PubChem CID174949723
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name3-benzyl-2-methyl-1H-pyrrole;ethene
SMILESC=C.Cc1[nH]ccc1Cc1ccccc1
InChIInChI=1S/C12H13N.C2H4/c1-10-12(7-8-13-10)9-11-5-3-2-4-6-11;1-2/h2-8,13H,9H2,1H3;1-2H2
InChIKeyQUVDDNQIQOPVLF-UHFFFAOYSA-N
XLogP3.72
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.72
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-benzyl-2-methyl-1H-pyrrole;ethene?
The IUPAC name of 3-benzyl-2-methyl-1H-pyrrole;ethene (CID 174949723) is 3-benzyl-2-methyl-1H-pyrrole;ethene.
What is the SMILES notation for 3-benzyl-2-methyl-1H-pyrrole;ethene?
The canonical SMILES for 3-benzyl-2-methyl-1H-pyrrole;ethene is C=C.Cc1[nH]ccc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-1H-pyrrole;ethene?
The InChIKey is QUVDDNQIQOPVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C2H4/c1-10-12(7-8-13-10)9-11-5-3-2-4-6-11;1-2/h2-8,13H,9H2,1H3;1-2H2.
What are the key properties of 3-benzyl-2-methyl-1H-pyrrole;ethene?
3-benzyl-2-methyl-1H-pyrrole;ethene has a molecular weight of 199.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-1H-pyrrole;ethene is sourced from PubChem (CID 174949723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).