2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile

C15H16N3+ — CID 942530

IUPAC2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile
SMILESCc1ccc(-c2c[n+](CC#N)c3n2CCC3)cc1
InChIInChI=1S/C15H16N3/c1-12-4-6-13(7-5-12)14-11-17(10-8-16)15-3-2-9-18(14)15/h4-7,11H,2-3,9-10H2,1H3/q+1
InChIKeyLLYFLNQDSTVPLG-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.22
Rot. Bonds2

About 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile

2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile (PubChem CID 942530) has the molecular formula C15H16N3+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile
PubChem CID942530
Molecular FormulaC15H16N3+
Molecular Weight238.31 g/mol
Exact Mass238.13
IUPAC Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile
SMILESCc1ccc(-c2c[n+](CC#N)c3n2CCC3)cc1
InChIInChI=1S/C15H16N3/c1-12-4-6-13(7-5-12)14-11-17(10-8-16)15-3-2-9-18(14)15/h4-7,11H,2-3,9-10H2,1H3/q+1
InChIKeyLLYFLNQDSTVPLG-UHFFFAOYSA-N
XLogP2.22
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile?
The IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile (CID 942530) is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile is Cc1ccc(-c2c[n+](CC#N)c3n2CCC3)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile?
The InChIKey is LLYFLNQDSTVPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N3/c1-12-4-6-13(7-5-12)14-11-17(10-8-16)15-3-2-9-18(14)15/h4-7,11H,2-3,9-10H2,1H3/q+1.
What are the key properties of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile?
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile has a molecular weight of 238.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile is sourced from PubChem (CID 942530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).