(2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one

C16H13NO2 — CID 122172777

IUPAC(2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1ccccn1)C2=O
InChIInChI=1S/C16H13NO2/c1-19-14-5-6-15-11(10-14)8-12(16(15)18)9-13-4-2-3-7-17-13/h2-7,9-10H,8H2,1H3/b12-9+
InChIKeyKTKMKNHQXNEERB-FMIVXFBMSA-N
MW251.29 g/mol
LogP2.91
Rot. Bonds2

About (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one

(2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one (PubChem CID 122172777) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one
PubChem CID122172777
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name(2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1ccccn1)C2=O
InChIInChI=1S/C16H13NO2/c1-19-14-5-6-15-11(10-14)8-12(16(15)18)9-13-4-2-3-7-17-13/h2-7,9-10H,8H2,1H3/b12-9+
InChIKeyKTKMKNHQXNEERB-FMIVXFBMSA-N
XLogP2.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one (CID 122172777) is (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one is COc1ccc2c(c1)C/C(=C\c1ccccn1)C2=O.
What is the InChIKey of (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one?
The InChIKey is KTKMKNHQXNEERB-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-14-5-6-15-11(10-14)8-12(16(15)18)9-13-4-2-3-7-17-13/h2-7,9-10H,8H2,1H3/b12-9+.
What are the key properties of (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one?
(2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methoxy-2-(pyridin-2-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 122172777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).