(2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one

C15H11NO — CID 5476631

IUPAC(2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one
SMILESO=C1/C(=C/c2cccnc2)Cc2ccccc21
InChIInChI=1S/C15H11NO/c17-15-13(8-11-4-3-7-16-10-11)9-12-5-1-2-6-14(12)15/h1-8,10H,9H2/b13-8+
InChIKeyUCAONOPVOXJPQZ-MDWZMJQESA-N
MW221.26 g/mol
LogP2.90
Rot. Bonds1

About (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one

(2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one (PubChem CID 5476631) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one
PubChem CID5476631
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name(2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one
SMILESO=C1/C(=C/c2cccnc2)Cc2ccccc21
InChIInChI=1S/C15H11NO/c17-15-13(8-11-4-3-7-16-10-11)9-12-5-1-2-6-14(12)15/h1-8,10H,9H2/b13-8+
InChIKeyUCAONOPVOXJPQZ-MDWZMJQESA-N
XLogP2.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one (CID 5476631) is (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one is O=C1/C(=C/c2cccnc2)Cc2ccccc21.
What is the InChIKey of (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one?
The InChIKey is UCAONOPVOXJPQZ-MDWZMJQESA-N. The full InChI is InChI=1S/C15H11NO/c17-15-13(8-11-4-3-7-16-10-11)9-12-5-1-2-6-14(12)15/h1-8,10H,9H2/b13-8+.
What are the key properties of (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one?
(2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one has a molecular weight of 221.26 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 5476631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).