N-(2-phenylethyl)acetonitrilium

C10H12N+ — CID 102063980

IUPACN-(2-phenylethyl)acetonitrilium
SMILESCC#[N+]CCc1ccccc1
InChIInChI=1S/C10H12N/c1-2-11-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1H3/q+1
InChIKeyFDQZKMXOXFMXQL-UHFFFAOYSA-N
MW146.21 g/mol
LogP2.58
Rot. Bonds2

About N-(2-phenylethyl)acetonitrilium

N-(2-phenylethyl)acetonitrilium (PubChem CID 102063980) has the molecular formula C10H12N+ and a molecular weight of 146.21 g/mol. Its IUPAC name is N-(2-phenylethyl)acetonitrilium.

Molecular Properties

Compound NameN-(2-phenylethyl)acetonitrilium
PubChem CID102063980
Molecular FormulaC10H12N+
Molecular Weight146.21 g/mol
Exact Mass146.10
IUPAC NameN-(2-phenylethyl)acetonitrilium
SMILESCC#[N+]CCc1ccccc1
InChIInChI=1S/C10H12N/c1-2-11-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1H3/q+1
InChIKeyFDQZKMXOXFMXQL-UHFFFAOYSA-N
XLogP2.58
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

N-benzylacetonitrilium
CID 14112291
2-phenylethanediazonium
CID 19378865
benzene;2-phenylethylbenzene
CID 18982764
ethane;methane;2-phenylethylbenzene
CID 158652330
hafnium;2-phenylethylbenzene
CID 173109801
trimethyl(2-phenylethyl)phosphanium
CID 10777798
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278
4-phenylbutylbenzene
CID 141301927
propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)acetonitrilium?
The IUPAC name of N-(2-phenylethyl)acetonitrilium (CID 102063980) is N-(2-phenylethyl)acetonitrilium.
What is the SMILES notation for N-(2-phenylethyl)acetonitrilium?
The canonical SMILES for N-(2-phenylethyl)acetonitrilium is CC#[N+]CCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)acetonitrilium?
The InChIKey is FDQZKMXOXFMXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N/c1-2-11-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1H3/q+1.
What are the key properties of N-(2-phenylethyl)acetonitrilium?
N-(2-phenylethyl)acetonitrilium has a molecular weight of 146.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)acetonitrilium is sourced from PubChem (CID 102063980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).