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

C14H14ClN3 — CID 45129490

IUPAC2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride
SMILESN#CC[n+]1cc(-c2ccccc2)n2c1CCC2.[Cl-]
InChIInChI=1S/C14H14N3.ClH/c15-8-10-16-11-13(12-5-2-1-3-6-12)17-9-4-7-14(16)17;/h1-3,5-6,11H,4,7,9-10H2;1H/q+1;/p-1
InChIKeyRSAOLXFCTAANBD-UHFFFAOYSA-M
MW259.74 g/mol
LogP-1.08
Rot. Bonds2

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

2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride (PubChem CID 45129490) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride.

Molecular Properties

Compound Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride
PubChem CID45129490
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride
SMILESN#CC[n+]1cc(-c2ccccc2)n2c1CCC2.[Cl-]
InChIInChI=1S/C14H14N3.ClH/c15-8-10-16-11-13(12-5-2-1-3-6-12)17-9-4-7-14(16)17;/h1-3,5-6,11H,4,7,9-10H2;1H/q+1;/p-1
InChIKeyRSAOLXFCTAANBD-UHFFFAOYSA-M
XLogP-1.08
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 5-1.08
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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride?
The IUPAC name of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride (CID 45129490) is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride.
What is the SMILES notation for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride?
The canonical SMILES for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride is N#CC[n+]1cc(-c2ccccc2)n2c1CCC2.[Cl-].
What is the InChIKey of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride?
The InChIKey is RSAOLXFCTAANBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N3.ClH/c15-8-10-16-11-13(12-5-2-1-3-6-12)17-9-4-7-14(16)17;/h1-3,5-6,11H,4,7,9-10H2;1H/q+1;/p-1.
What are the key properties of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride?
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride has a molecular weight of 259.74 g/mol, XLogP of -1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride is sourced from PubChem (CID 45129490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).