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

C15H10F3IN2O4 — CID 168537874

IUPAC2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESCC1(C)OC(=O)C(=CNc2c(I)cc(C(F)(F)F)cc2C#N)C(=O)O1
InChIInChI=1S/C15H10F3IN2O4/c1-14(2)24-12(22)9(13(23)25-14)6-21-11-7(5-20)3-8(4-10(11)19)15(16,17)18/h3-4,6,21H,1-2H3
InChIKeyYSWLEWVPTIXTEC-UHFFFAOYSA-N
MW466.15 g/mol
LogP3.31
Rot. Bonds2

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

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile (PubChem CID 168537874) has the molecular formula C15H10F3IN2O4 and a molecular weight of 466.15 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile
PubChem CID168537874
Molecular FormulaC15H10F3IN2O4
Molecular Weight466.15 g/mol
Exact Mass465.96
IUPAC Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESCC1(C)OC(=O)C(=CNc2c(I)cc(C(F)(F)F)cc2C#N)C(=O)O1
InChIInChI=1S/C15H10F3IN2O4/c1-14(2)24-12(22)9(13(23)25-14)6-21-11-7(5-20)3-8(4-10(11)19)15(16,17)18/h3-4,6,21H,1-2H3
InChIKeyYSWLEWVPTIXTEC-UHFFFAOYSA-N
XLogP3.31
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.15
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile (CID 168537874) is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile is CC1(C)OC(=O)C(=CNc2c(I)cc(C(F)(F)F)cc2C#N)C(=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile?
The InChIKey is YSWLEWVPTIXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3IN2O4/c1-14(2)24-12(22)9(13(23)25-14)6-21-11-7(5-20)3-8(4-10(11)19)15(16,17)18/h3-4,6,21H,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile?
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile has a molecular weight of 466.15 g/mol, XLogP of 3.31, 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]-3-iodo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168537874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).