N-phenacylacetonitrilium

C10H10NO+ — CID 134891497

IUPACN-phenacylacetonitrilium
SMILESCC#[N+]CC(=O)c1ccccc1
InChIInChI=1S/C10H10NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7H,8H2,1H3/q+1
InChIKeyZSSHZCZUMQDGDP-UHFFFAOYSA-N
MW160.20 g/mol
LogP2.22
Rot. Bonds2

About N-phenacylacetonitrilium

N-phenacylacetonitrilium (PubChem CID 134891497) has the molecular formula C10H10NO+ and a molecular weight of 160.20 g/mol. Its IUPAC name is N-phenacylacetonitrilium.

Molecular Properties

Compound NameN-phenacylacetonitrilium
PubChem CID134891497
Molecular FormulaC10H10NO+
Molecular Weight160.20 g/mol
Exact Mass160.08
IUPAC NameN-phenacylacetonitrilium
SMILESCC#[N+]CC(=O)c1ccccc1
InChIInChI=1S/C10H10NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7H,8H2,1H3/q+1
InChIKeyZSSHZCZUMQDGDP-UHFFFAOYSA-N
XLogP2.22
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-phenacylacetonitrilium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-phenacylacetonitrilium?
The IUPAC name of N-phenacylacetonitrilium (CID 134891497) is N-phenacylacetonitrilium.
What is the SMILES notation for N-phenacylacetonitrilium?
The canonical SMILES for N-phenacylacetonitrilium is CC#[N+]CC(=O)c1ccccc1.
What is the InChIKey of N-phenacylacetonitrilium?
The InChIKey is ZSSHZCZUMQDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7H,8H2,1H3/q+1.
What are the key properties of N-phenacylacetonitrilium?
N-phenacylacetonitrilium has a molecular weight of 160.20 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenacylacetonitrilium is sourced from PubChem (CID 134891497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).