(2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one

C18H16N2O — CID 5322711

IUPAC(2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIInChI=1S/C18H16N2O/c21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15/h2-5,8-13H,1,6-7H2/b16-10+,17-11+
InChIKeyLYDLODGAUHPYGN-OTYYAQKOSA-N
MW276.34 g/mol
LogP3.70
Rot. Bonds2

About (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one

(2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one (PubChem CID 5322711) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one
PubChem CID5322711
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIInChI=1S/C18H16N2O/c21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15/h2-5,8-13H,1,6-7H2/b16-10+,17-11+
InChIKeyLYDLODGAUHPYGN-OTYYAQKOSA-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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one (CID 5322711) is (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one is O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1.
What is the InChIKey of (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
The InChIKey is LYDLODGAUHPYGN-OTYYAQKOSA-N. The full InChI is InChI=1S/C18H16N2O/c21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15/h2-5,8-13H,1,6-7H2/b16-10+,17-11+.
What are the key properties of (2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
(2E,6E)-2,6-bis(pyridin-3-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-3-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 5322711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).