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

C15H15Cl2N3 — CID 45129555

IUPAC3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride
SMILESN#CCC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Cl-]
InChIInChI=1S/C15H15ClN3.ClH/c16-13-6-4-12(5-7-13)14-11-18(9-2-8-17)15-3-1-10-19(14)15;/h4-7,11H,1-3,9-10H2;1H/q+1;/p-1
InChIKeyPAEVEYLQNJLGND-UHFFFAOYSA-M
MW308.21 g/mol
LogP-0.04
Rot. Bonds3

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

3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride (PubChem CID 45129555) has the molecular formula C15H15Cl2N3 and a molecular weight of 308.21 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride
PubChem CID45129555
Molecular FormulaC15H15Cl2N3
Molecular Weight308.21 g/mol
Exact Mass307.06
IUPAC Name3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride
SMILESN#CCC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Cl-]
InChIInChI=1S/C15H15ClN3.ClH/c16-13-6-4-12(5-7-13)14-11-18(9-2-8-17)15-3-1-10-19(14)15;/h4-7,11H,1-3,9-10H2;1H/q+1;/p-1
InChIKeyPAEVEYLQNJLGND-UHFFFAOYSA-M
XLogP-0.04
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 5-0.04
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 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride?
The IUPAC name of 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride (CID 45129555) is 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride?
The canonical SMILES for 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride is N#CCC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Cl-].
What is the InChIKey of 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride?
The InChIKey is PAEVEYLQNJLGND-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15ClN3.ClH/c16-13-6-4-12(5-7-13)14-11-18(9-2-8-17)15-3-1-10-19(14)15;/h4-7,11H,1-3,9-10H2;1H/q+1;/p-1.
What are the key properties of 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride?
3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride has a molecular weight of 308.21 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride is sourced from PubChem (CID 45129555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).