3-phenylprop-2-ynoyloxidanium

C9H7O2+ — CID 155934787

IUPAC3-phenylprop-2-ynoyloxidanium
SMILESO=C([OH2+])C#Cc1ccccc1
InChIInChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)/p+1
InChIKeyXNERWVPQCYSMLC-UHFFFAOYSA-O
MW147.15 g/mol
LogP0.29
Rot. Bonds

About 3-phenylprop-2-ynoyloxidanium

3-phenylprop-2-ynoyloxidanium (PubChem CID 155934787) has the molecular formula C9H7O2+ and a molecular weight of 147.15 g/mol. Its IUPAC name is 3-phenylprop-2-ynoyloxidanium.

Molecular Properties

Compound Name3-phenylprop-2-ynoyloxidanium
PubChem CID155934787
Molecular FormulaC9H7O2+
Molecular Weight147.15 g/mol
Exact Mass147.04
IUPAC Name3-phenylprop-2-ynoyloxidanium
SMILESO=C([OH2+])C#Cc1ccccc1
InChIInChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)/p+1
InChIKeyXNERWVPQCYSMLC-UHFFFAOYSA-O
XLogP0.29
TPSA39.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-phenylprop-2-ynoyloxidanium with MolForge

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

Launch Full Analysis

Related Compounds

palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
S-(2-phenylethynyl) 3-phenylprop-2-ynethioate
CID 102375155
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
2-amino-4-phenylbut-1-en-3-yn-1-one
CID 176518487
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynoyloxidanium?
The IUPAC name of 3-phenylprop-2-ynoyloxidanium (CID 155934787) is 3-phenylprop-2-ynoyloxidanium.
What is the SMILES notation for 3-phenylprop-2-ynoyloxidanium?
The canonical SMILES for 3-phenylprop-2-ynoyloxidanium is O=C([OH2+])C#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynoyloxidanium?
The InChIKey is XNERWVPQCYSMLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)/p+1.
What are the key properties of 3-phenylprop-2-ynoyloxidanium?
3-phenylprop-2-ynoyloxidanium has a molecular weight of 147.15 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynoyloxidanium is sourced from PubChem (CID 155934787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).