2-amino-4-phenylbut-1-en-3-yn-1-one

C10H7NO — CID 176518487

IUPAC2-amino-4-phenylbut-1-en-3-yn-1-one
SMILESNC(=C=O)C#Cc1ccccc1
InChIInChI=1S/C10H7NO/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5H,11H2
InChIKeyURHRGTAVCPTMQT-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.71
Rot. Bonds

About 2-amino-4-phenylbut-1-en-3-yn-1-one

2-amino-4-phenylbut-1-en-3-yn-1-one (PubChem CID 176518487) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-amino-4-phenylbut-1-en-3-yn-1-one.

Molecular Properties

Compound Name2-amino-4-phenylbut-1-en-3-yn-1-one
PubChem CID176518487
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name2-amino-4-phenylbut-1-en-3-yn-1-one
SMILESNC(=C=O)C#Cc1ccccc1
InChIInChI=1S/C10H7NO/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5H,11H2
InChIKeyURHRGTAVCPTMQT-UHFFFAOYSA-N
XLogP0.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-phenylbut-1-en-3-yn-1-one?
The IUPAC name of 2-amino-4-phenylbut-1-en-3-yn-1-one (CID 176518487) is 2-amino-4-phenylbut-1-en-3-yn-1-one.
What is the SMILES notation for 2-amino-4-phenylbut-1-en-3-yn-1-one?
The canonical SMILES for 2-amino-4-phenylbut-1-en-3-yn-1-one is NC(=C=O)C#Cc1ccccc1.
What is the InChIKey of 2-amino-4-phenylbut-1-en-3-yn-1-one?
The InChIKey is URHRGTAVCPTMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5H,11H2.
What are the key properties of 2-amino-4-phenylbut-1-en-3-yn-1-one?
2-amino-4-phenylbut-1-en-3-yn-1-one has a molecular weight of 157.17 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenylbut-1-en-3-yn-1-one is sourced from PubChem (CID 176518487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).