2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile

C12H10N4 — CID 71318654

IUPAC2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile
SMILESN#CC(N)=C(C#N)N1CC1c1ccccc1
InChIInChI=1S/C12H10N4/c13-6-10(15)11(7-14)16-8-12(16)9-4-2-1-3-5-9/h1-5,12H,8,15H2
InChIKeyBBCMQSXLFZSEFQ-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.26
Rot. Bonds2

About 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile

2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile (PubChem CID 71318654) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile
PubChem CID71318654
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile
SMILESN#CC(N)=C(C#N)N1CC1c1ccccc1
InChIInChI=1S/C12H10N4/c13-6-10(15)11(7-14)16-8-12(16)9-4-2-1-3-5-9/h1-5,12H,8,15H2
InChIKeyBBCMQSXLFZSEFQ-UHFFFAOYSA-N
XLogP1.26
TPSA76.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-(2-phenylaziridin-1-yl)but-2-enedinitrile?
The IUPAC name of 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile (CID 71318654) is 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile?
The canonical SMILES for 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile is N#CC(N)=C(C#N)N1CC1c1ccccc1.
What is the InChIKey of 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile?
The InChIKey is BBCMQSXLFZSEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c13-6-10(15)11(7-14)16-8-12(16)9-4-2-1-3-5-9/h1-5,12H,8,15H2.
What are the key properties of 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile?
2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile has a molecular weight of 210.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile is sourced from PubChem (CID 71318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).