2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate

C18H20N2O2-2 — CID 22942856

IUPAC2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate
SMILESCN1C=CC(=CC2C([O-])C(C=C3C=CN(C)C=C3)C2[O-])C=C1
InChIInChI=1S/C18H20N2O2/c1-19-7-3-13(4-8-19)11-15-17(21)16(18(15)22)12-14-5-9-20(2)10-6-14/h3-12,15-18H,1-2H3/q-2
InChIKeyUHEZHPPZLWEOQX-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.49
Rot. Bonds2

About 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate

2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate (PubChem CID 22942856) has the molecular formula C18H20N2O2-2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate
PubChem CID22942856
Molecular FormulaC18H20N2O2-2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate
SMILESCN1C=CC(=CC2C([O-])C(C=C3C=CN(C)C=C3)C2[O-])C=C1
InChIInChI=1S/C18H20N2O2/c1-19-7-3-13(4-8-19)11-15-17(21)16(18(15)22)12-14-5-9-20(2)10-6-14/h3-12,15-18H,1-2H3/q-2
InChIKeyUHEZHPPZLWEOQX-UHFFFAOYSA-N
XLogP0.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate (CID 22942856) is 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate is CN1C=CC(=CC2C([O-])C(C=C3C=CN(C)C=C3)C2[O-])C=C1.
What is the InChIKey of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
The InChIKey is UHEZHPPZLWEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-19-7-3-13(4-8-19)11-15-17(21)16(18(15)22)12-14-5-9-20(2)10-6-14/h3-12,15-18H,1-2H3/q-2.
What are the key properties of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate has a molecular weight of 296.37 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 22942856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).