N-benzylacetonitrilium

C9H10N+ — CID 14112291

IUPACN-benzylacetonitrilium
SMILESCC#[N+]Cc1ccccc1
InChIInChI=1S/C9H10N/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,8H2,1H3/q+1
InChIKeyCIAZZUGTHNWZKU-UHFFFAOYSA-N
MW132.19 g/mol
LogP2.54
Rot. Bonds1

About N-benzylacetonitrilium

N-benzylacetonitrilium (PubChem CID 14112291) has the molecular formula C9H10N+ and a molecular weight of 132.19 g/mol. Its IUPAC name is N-benzylacetonitrilium.

Molecular Properties

Compound NameN-benzylacetonitrilium
PubChem CID14112291
Molecular FormulaC9H10N+
Molecular Weight132.19 g/mol
Exact Mass132.08
IUPAC NameN-benzylacetonitrilium
SMILESCC#[N+]Cc1ccccc1
InChIInChI=1S/C9H10N/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,8H2,1H3/q+1
InChIKeyCIAZZUGTHNWZKU-UHFFFAOYSA-N
XLogP2.54
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of N-benzylacetonitrilium?
The IUPAC name of N-benzylacetonitrilium (CID 14112291) is N-benzylacetonitrilium.
What is the SMILES notation for N-benzylacetonitrilium?
The canonical SMILES for N-benzylacetonitrilium is CC#[N+]Cc1ccccc1.
What is the InChIKey of N-benzylacetonitrilium?
The InChIKey is CIAZZUGTHNWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,8H2,1H3/q+1.
What are the key properties of N-benzylacetonitrilium?
N-benzylacetonitrilium has a molecular weight of 132.19 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylacetonitrilium is sourced from PubChem (CID 14112291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).