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

C18H16N2O — CID 6018993

IUPAC(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1
InChIInChI=1S/C18H16N2O/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyCYVVJSKZRBZHAV-UNZYHPAISA-N
MW276.34 g/mol
LogP3.70
Rot. Bonds2

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

(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one (PubChem CID 6018993) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
PubChem CID6018993
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1
InChIInChI=1S/C18H16N2O/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyCYVVJSKZRBZHAV-UNZYHPAISA-N
XLogP3.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.70
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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Related Compounds

Metyrapone
CID 4174
4-Benzoylpyridine
CID 26731
Phenyl-3-pyridinylmethanone
CID 21540
(4-Fluorophenyl)(pyridin-4-yl)methanone
CID 7023019
(2E)-3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5720233
1-(4-Pyridinyl)-1-propanone
CID 74343
Ethanedione, di-3-pyridinyl-
CID 260384
CV 6504
CID 93543
Di-3-pyridinylmethanone
CID 298471
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
(2Z,6E)-4-methyl-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 16188433
2-[4-Pyridyl]methylene-3-quinuclidinone
CID 829155

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one (CID 6018993) is (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one is O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1.
What is the InChIKey of (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
The InChIKey is CYVVJSKZRBZHAV-UNZYHPAISA-N. The full InChI is InChI=1S/C18H16N2O/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15/h4-13H,1-3H2/b16-12+,17-13+.
What are the key properties of (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one?
(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one has a molecular weight of 276.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 6018993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).