2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile

C18H19N2+ — CID 16731574

IUPAC2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile
SMILESN#CCC1C[N+]1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H19N2/c19-12-11-18-15-20(18,13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10,18H,11,13-15H2/q+1
InChIKeyVQQITGXLMKSXCU-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.50
Rot. Bonds5

About 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile

2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile (PubChem CID 16731574) has the molecular formula C18H19N2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile
PubChem CID16731574
Molecular FormulaC18H19N2+
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Name2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile
SMILESN#CCC1C[N+]1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H19N2/c19-12-11-18-15-20(18,13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10,18H,11,13-15H2/q+1
InChIKeyVQQITGXLMKSXCU-UHFFFAOYSA-N
XLogP3.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
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(2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium
CID 100990637
2-phenylacetonitrile;pyridine
CID 22283000
(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
CID 102468922
2-[(3R)-4-benzylmorpholin-3-yl]acetonitrile
CID 27281589
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
1,1-dibenzylazepan-1-ium
CID 21458884
3-phenyl-2-tritiopropanenitrile
CID 58498504
benzylbenzene;thiocyanic acid
CID 172833701
(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile?
The IUPAC name of 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile (CID 16731574) is 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile?
The canonical SMILES for 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile is N#CCC1C[N+]1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile?
The InChIKey is VQQITGXLMKSXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2/c19-12-11-18-15-20(18,13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10,18H,11,13-15H2/q+1.
What are the key properties of 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile?
2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile has a molecular weight of 263.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile is sourced from PubChem (CID 16731574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).