2-(1-propyl-4-pyridinylidene)indene-1,3-dione

C17H15NO2 — CID 793991

IUPAC2-(1-propyl-4-pyridinylidene)indene-1,3-dione
SMILESCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C17H15NO2/c1-2-9-18-10-7-12(8-11-18)15-16(19)13-5-3-4-6-14(13)17(15)20/h3-8,10-11H,2,9H2,1H3
InChIKeyKRJAEYDFBGVIJB-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.12
Rot. Bonds2

About 2-(1-propyl-4-pyridinylidene)indene-1,3-dione

2-(1-propyl-4-pyridinylidene)indene-1,3-dione (PubChem CID 793991) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1-propyl-4-pyridinylidene)indene-1,3-dione.

Molecular Properties

Compound Name2-(1-propyl-4-pyridinylidene)indene-1,3-dione
PubChem CID793991
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-(1-propyl-4-pyridinylidene)indene-1,3-dione
SMILESCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C17H15NO2/c1-2-9-18-10-7-12(8-11-18)15-16(19)13-5-3-4-6-14(13)17(15)20/h3-8,10-11H,2,9H2,1H3
InChIKeyKRJAEYDFBGVIJB-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propyl-4-pyridinylidene)indene-1,3-dione?
The IUPAC name of 2-(1-propyl-4-pyridinylidene)indene-1,3-dione (CID 793991) is 2-(1-propyl-4-pyridinylidene)indene-1,3-dione.
What is the SMILES notation for 2-(1-propyl-4-pyridinylidene)indene-1,3-dione?
The canonical SMILES for 2-(1-propyl-4-pyridinylidene)indene-1,3-dione is CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1.
What is the InChIKey of 2-(1-propyl-4-pyridinylidene)indene-1,3-dione?
The InChIKey is KRJAEYDFBGVIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-2-9-18-10-7-12(8-11-18)15-16(19)13-5-3-4-6-14(13)17(15)20/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 2-(1-propyl-4-pyridinylidene)indene-1,3-dione?
2-(1-propyl-4-pyridinylidene)indene-1,3-dione has a molecular weight of 265.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propyl-4-pyridinylidene)indene-1,3-dione is sourced from PubChem (CID 793991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).