2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile

C13H7FN4O — CID 95166670

IUPAC2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)[C@@]1(C#N)O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H7FN4O/c14-10-3-1-8(2-4-10)12-13(7-17,19-12)11(18)9(5-15)6-16/h1-4,12H,18H2/t12-,13-/m1/s1
InChIKeyFBMSASBUAQECSA-CHWSQXEVSA-N
MW254.22 g/mol
LogP1.42
Rot. Bonds2

About 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile

2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile (PubChem CID 95166670) has the molecular formula C13H7FN4O and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile
PubChem CID95166670
Molecular FormulaC13H7FN4O
Molecular Weight254.22 g/mol
Exact Mass254.06
IUPAC Name2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)[C@@]1(C#N)O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H7FN4O/c14-10-3-1-8(2-4-10)12-13(7-17,19-12)11(18)9(5-15)6-16/h1-4,12H,18H2/t12-,13-/m1/s1
InChIKeyFBMSASBUAQECSA-CHWSQXEVSA-N
XLogP1.42
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile (CID 95166670) is 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile is N#CC(C#N)=C(N)[C@@]1(C#N)O[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile?
The InChIKey is FBMSASBUAQECSA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H7FN4O/c14-10-3-1-8(2-4-10)12-13(7-17,19-12)11(18)9(5-15)6-16/h1-4,12H,18H2/t12-,13-/m1/s1.
What are the key properties of 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile?
2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile has a molecular weight of 254.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 95166670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).