2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one

C17H15N2O+ — CID 3639457

IUPAC2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one
SMILESO=C1C(=Cc2ccncc2)CCC1=Cc1cc[nH+]cc1
InChIInChI=1S/C17H14N2O/c20-17-15(11-13-3-7-18-8-4-13)1-2-16(17)12-14-5-9-19-10-6-14/h3-12H,1-2H2/p+1
InChIKeyVJTIKIQJUZWNSW-UHFFFAOYSA-O
MW263.32 g/mol
LogP2.73
Rot. Bonds2

About 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one

2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one (PubChem CID 3639457) has the molecular formula C17H15N2O+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one.

Molecular Properties

Compound Name2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one
PubChem CID3639457
Molecular FormulaC17H15N2O+
Molecular Weight263.32 g/mol
Exact Mass263.12
IUPAC Name2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one
SMILESO=C1C(=Cc2ccncc2)CCC1=Cc1cc[nH+]cc1
InChIInChI=1S/C17H14N2O/c20-17-15(11-13-3-7-18-8-4-13)1-2-16(17)12-14-5-9-19-10-6-14/h3-12H,1-2H2/p+1
InChIKeyVJTIKIQJUZWNSW-UHFFFAOYSA-O
XLogP2.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one?
The IUPAC name of 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one (CID 3639457) is 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one.
What is the SMILES notation for 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one?
The canonical SMILES for 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one is O=C1C(=Cc2ccncc2)CCC1=Cc1cc[nH+]cc1.
What is the InChIKey of 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one?
The InChIKey is VJTIKIQJUZWNSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N2O/c20-17-15(11-13-3-7-18-8-4-13)1-2-16(17)12-14-5-9-19-10-6-14/h3-12H,1-2H2/p+1.
What are the key properties of 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one?
2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one has a molecular weight of 263.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one is sourced from PubChem (CID 3639457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).