5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile

C19H14N2O4 — CID 168600206

IUPAC5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cncc(C#N)c3)cc2)C(=O)O1
InChIInChI=1S/C19H14N2O4/c1-19(2)24-17(22)16(18(23)25-19)8-12-3-5-14(6-4-12)15-7-13(9-20)10-21-11-15/h3-8,10-11H,1-2H3
InChIKeyRGQTWUNDZLSWQW-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.84
Rot. Bonds2

About 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile

5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile (PubChem CID 168600206) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile
PubChem CID168600206
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cncc(C#N)c3)cc2)C(=O)O1
InChIInChI=1S/C19H14N2O4/c1-19(2)24-17(22)16(18(23)25-19)8-12-3-5-14(6-4-12)15-7-13(9-20)10-21-11-15/h3-8,10-11H,1-2H3
InChIKeyRGQTWUNDZLSWQW-UHFFFAOYSA-N
XLogP2.84
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598715
2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598288
5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598695
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
CID 168599103
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[7-(5-cyano-3-pyridinyl)dibenzofuran-3-yl]pyridine-3-carbonitrile
CID 118397843
2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 71306554
5-(3-chlorophenyl)pyridine-3-carbonitrile
CID 71303498

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile (CID 168600206) is 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile is CC1(C)OC(=O)C(=Cc2ccc(-c3cncc(C#N)c3)cc2)C(=O)O1.
What is the InChIKey of 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is RGQTWUNDZLSWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-19(2)24-17(22)16(18(23)25-19)8-12-3-5-14(6-4-12)15-7-13(9-20)10-21-11-15/h3-8,10-11H,1-2H3.
What are the key properties of 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile?
5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 334.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 168600206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).