4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one

C19H18N2O — CID 3639762

IUPAC4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
SMILESCC1CC(=Cc2ccncc2)C(=O)C(=Cc2ccncc2)C1
InChIInChI=1S/C19H18N2O/c1-14-10-17(12-15-2-6-20-7-3-15)19(22)18(11-14)13-16-4-8-21-9-5-16/h2-9,12-14H,10-11H2,1H3
InChIKeyVUTXFBWRJVXOIR-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.94
Rot. Bonds2

About 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one

4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one (PubChem CID 3639762) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
PubChem CID3639762
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
SMILESCC1CC(=Cc2ccncc2)C(=O)C(=Cc2ccncc2)C1
InChIInChI=1S/C19H18N2O/c1-14-10-17(12-15-2-6-20-7-3-15)19(22)18(11-14)13-16-4-8-21-9-5-16/h2-9,12-14H,10-11H2,1H3
InChIKeyVUTXFBWRJVXOIR-UHFFFAOYSA-N
XLogP3.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
The IUPAC name of 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one (CID 3639762) is 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one is CC1CC(=Cc2ccncc2)C(=O)C(=Cc2ccncc2)C1.
What is the InChIKey of 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
The InChIKey is VUTXFBWRJVXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-14-10-17(12-15-2-6-20-7-3-15)19(22)18(11-14)13-16-4-8-21-9-5-16/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one has a molecular weight of 290.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 3639762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).