3-phenylprop-2-ynamide

C9H7NO — CID 522449

IUPAC3-phenylprop-2-ynamide
SMILESNC(=O)C#Cc1ccccc1
InChIInChI=1S/C9H7NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,10,11)
InChIKeyHJZZEVFDPBDIDQ-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.52
Rot. Bonds

About 3-phenylprop-2-ynamide

3-phenylprop-2-ynamide (PubChem CID 522449) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-phenylprop-2-ynamide.

Molecular Properties

Compound Name3-phenylprop-2-ynamide
PubChem CID522449
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name3-phenylprop-2-ynamide
SMILESNC(=O)C#Cc1ccccc1
InChIInChI=1S/C9H7NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,10,11)
InChIKeyHJZZEVFDPBDIDQ-UHFFFAOYSA-N
XLogP0.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynamide?
The IUPAC name of 3-phenylprop-2-ynamide (CID 522449) is 3-phenylprop-2-ynamide.
What is the SMILES notation for 3-phenylprop-2-ynamide?
The canonical SMILES for 3-phenylprop-2-ynamide is NC(=O)C#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynamide?
The InChIKey is HJZZEVFDPBDIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,10,11).
What are the key properties of 3-phenylprop-2-ynamide?
3-phenylprop-2-ynamide has a molecular weight of 145.16 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynamide is sourced from PubChem (CID 522449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).