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

C14H11IN2O4 — CID 168537310

IUPAC2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile
SMILESCC1(C)OC(=O)C(=CNc2ccc(I)cc2C#N)C(=O)O1
InChIInChI=1S/C14H11IN2O4/c1-14(2)20-12(18)10(13(19)21-14)7-17-11-4-3-9(15)5-8(11)6-16/h3-5,7,17H,1-2H3
InChIKeyUSZSRZDPDAMGHO-UHFFFAOYSA-N
MW398.16 g/mol
LogP2.29
Rot. Bonds2

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

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile (PubChem CID 168537310) has the molecular formula C14H11IN2O4 and a molecular weight of 398.16 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile
PubChem CID168537310
Molecular FormulaC14H11IN2O4
Molecular Weight398.16 g/mol
Exact Mass397.98
IUPAC Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile
SMILESCC1(C)OC(=O)C(=CNc2ccc(I)cc2C#N)C(=O)O1
InChIInChI=1S/C14H11IN2O4/c1-14(2)20-12(18)10(13(19)21-14)7-17-11-4-3-9(15)5-8(11)6-16/h3-5,7,17H,1-2H3
InChIKeyUSZSRZDPDAMGHO-UHFFFAOYSA-N
XLogP2.29
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.16
LogP ≤ 52.29
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': 'iodine', '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-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile
CID 168537050
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696
5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile
CID 168539895
N-(2-cyano-4-iodophenyl)formamide
CID 168650901
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile
CID 168537874
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539943
5-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539688

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile?
The IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile (CID 168537310) is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile?
The canonical SMILES for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile is CC1(C)OC(=O)C(=CNc2ccc(I)cc2C#N)C(=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile?
The InChIKey is USZSRZDPDAMGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O4/c1-14(2)20-12(18)10(13(19)21-14)7-17-11-4-3-9(15)5-8(11)6-16/h3-5,7,17H,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile?
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile has a molecular weight of 398.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodobenzonitrile is sourced from PubChem (CID 168537310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).