3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile

C14H11FN2O4 — CID 168536847

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile
SMILESCC1(C)OC(=O)C(=CNc2cc(F)cc(C#N)c2)C(=O)O1
InChIInChI=1S/C14H11FN2O4/c1-14(2)20-12(18)11(13(19)21-14)7-17-10-4-8(6-16)3-9(15)5-10/h3-5,7,17H,1-2H3
InChIKeyMQHPMLKWGNEAKW-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.83
Rot. Bonds2

About 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile (PubChem CID 168536847) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile
PubChem CID168536847
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile
SMILESCC1(C)OC(=O)C(=CNc2cc(F)cc(C#N)c2)C(=O)O1
InChIInChI=1S/C14H11FN2O4/c1-14(2)20-12(18)11(13(19)21-14)7-17-10-4-8(6-16)3-9(15)5-10/h3-5,7,17H,1-2H3
InChIKeyMQHPMLKWGNEAKW-UHFFFAOYSA-N
XLogP1.83
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile
CID 168539895
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
5-[[4-[(3-fluorophenyl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538755
5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539943
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
5-[(2,6-difluoro-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540148
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169
2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536609

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile (CID 168536847) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile is CC1(C)OC(=O)C(=CNc2cc(F)cc(C#N)c2)C(=O)O1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile?
The InChIKey is MQHPMLKWGNEAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c1-14(2)20-12(18)11(13(19)21-14)7-17-10-4-8(6-16)3-9(15)5-10/h3-5,7,17H,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile has a molecular weight of 290.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 168536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).