3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile

C17H12N2O2 — CID 53348476

IUPAC3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1C(=O)C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H12N2O2/c18-11-5-13-19-12-4-8-15(19)17(21)16(20)10-9-14-6-2-1-3-7-14/h1-4,6-8,12H,5,13H2
InChIKeyFCYRIJXQAYPFQP-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.21
Rot. Bonds4

About 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile

3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile (PubChem CID 53348476) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile
PubChem CID53348476
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1C(=O)C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H12N2O2/c18-11-5-13-19-12-4-8-15(19)17(21)16(20)10-9-14-6-2-1-3-7-14/h1-4,6-8,12H,5,13H2
InChIKeyFCYRIJXQAYPFQP-UHFFFAOYSA-N
XLogP2.21
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile (CID 53348476) is 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile is N#CCCn1cccc1C(=O)C(=O)C#Cc1ccccc1.
What is the InChIKey of 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile?
The InChIKey is FCYRIJXQAYPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c18-11-5-13-19-12-4-8-15(19)17(21)16(20)10-9-14-6-2-1-3-7-14/h1-4,6-8,12H,5,13H2.
What are the key properties of 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile?
3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile has a molecular weight of 276.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxo-4-phenylbut-3-ynoyl)pyrrol-1-yl]propanenitrile is sourced from PubChem (CID 53348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).