4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile

C16H11FN4 — CID 58407584

IUPAC4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H11FN4/c1-9-13(8-19)15(16(20-3)10(2)21-9)11-4-5-14(17)12(6-11)7-18/h4-6,15,21H,1-2H3
InChIKeyZBKNMDCKZXKWTR-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.33
Rot. Bonds1

About 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile

4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 58407584) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID58407584
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H11FN4/c1-9-13(8-19)15(16(20-3)10(2)21-9)11-4-5-14(17)12(6-11)7-18/h4-6,15,21H,1-2H3
InChIKeyZBKNMDCKZXKWTR-UHFFFAOYSA-N
XLogP3.33
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile (CID 58407584) is 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc(F)c(C#N)c1.
What is the InChIKey of 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is ZBKNMDCKZXKWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c1-9-13(8-19)15(16(20-3)10(2)21-9)11-4-5-14(17)12(6-11)7-18/h4-6,15,21H,1-2H3.
What are the key properties of 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 58407584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).