5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide

C18H10FN5O — CID 130430428

IUPAC5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide
SMILESN#Cc1cc(F)c(-c2cc(C#N)cc3c2CN(C#N)C3)c(C(N)=O)c1
InChIInChI=1S/C18H10FN5O/c19-16-4-11(6-21)3-14(18(23)25)17(16)13-2-10(5-20)1-12-7-24(9-22)8-15(12)13/h1-4H,7-8H2,(H2,23,25)
InChIKeyRTEFKQMATUPYHS-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.13
Rot. Bonds2

About 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide

5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide (PubChem CID 130430428) has the molecular formula C18H10FN5O and a molecular weight of 331.31 g/mol. Its IUPAC name is 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide
PubChem CID130430428
Molecular FormulaC18H10FN5O
Molecular Weight331.31 g/mol
Exact Mass331.09
IUPAC Name5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide
SMILESN#Cc1cc(F)c(-c2cc(C#N)cc3c2CN(C#N)C3)c(C(N)=O)c1
InChIInChI=1S/C18H10FN5O/c19-16-4-11(6-21)3-14(18(23)25)17(16)13-2-10(5-20)1-12-7-24(9-22)8-15(12)13/h1-4H,7-8H2,(H2,23,25)
InChIKeyRTEFKQMATUPYHS-UHFFFAOYSA-N
XLogP2.13
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide?
The IUPAC name of 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide (CID 130430428) is 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide.
What is the SMILES notation for 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide?
The canonical SMILES for 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide is N#Cc1cc(F)c(-c2cc(C#N)cc3c2CN(C#N)C3)c(C(N)=O)c1.
What is the InChIKey of 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide?
The InChIKey is RTEFKQMATUPYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN5O/c19-16-4-11(6-21)3-14(18(23)25)17(16)13-2-10(5-20)1-12-7-24(9-22)8-15(12)13/h1-4H,7-8H2,(H2,23,25).
What are the key properties of 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide?
5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide has a molecular weight of 331.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide is sourced from PubChem (CID 130430428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).