2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile

C13H8N4O — CID 91697460

IUPAC2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)C1(C#N)OC1c1ccccc1
InChIInChI=1S/C13H8N4O/c14-6-10(7-15)11(17)13(8-16)12(18-13)9-4-2-1-3-5-9/h1-5,12H,17H2
InChIKeyNFOPYTRBLBDSEC-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.28
Rot. Bonds2

About 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile

2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile (PubChem CID 91697460) has the molecular formula C13H8N4O and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile
PubChem CID91697460
Molecular FormulaC13H8N4O
Molecular Weight236.23 g/mol
Exact Mass236.07
IUPAC Name2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)C1(C#N)OC1c1ccccc1
InChIInChI=1S/C13H8N4O/c14-6-10(7-15)11(17)13(8-16)12(18-13)9-4-2-1-3-5-9/h1-5,12H,17H2
InChIKeyNFOPYTRBLBDSEC-UHFFFAOYSA-N
XLogP1.28
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.28
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-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile (CID 91697460) is 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile is N#CC(C#N)=C(N)C1(C#N)OC1c1ccccc1.
What is the InChIKey of 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile?
The InChIKey is NFOPYTRBLBDSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O/c14-6-10(7-15)11(17)13(8-16)12(18-13)9-4-2-1-3-5-9/h1-5,12H,17H2.
What are the key properties of 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile?
2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile has a molecular weight of 236.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2-cyano-3-phenyloxiran-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 91697460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).