3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile

C10H16N4 — CID 159728357

IUPAC3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile
SMILESN#CCCC1CN1.N#CCCN1CC1
InChIInChI=1S/2C5H8N2/c6-2-1-3-7-4-5-7;6-3-1-2-5-4-7-5/h1,3-5H2;5,7H,1-2,4H2
InChIKeyNAXMTLNOEIKEDB-UHFFFAOYSA-N
MW192.27 g/mol
LogP0.48
Rot. Bonds4

About 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile

3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile (PubChem CID 159728357) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile
PubChem CID159728357
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile
SMILESN#CCCC1CN1.N#CCCN1CC1
InChIInChI=1S/2C5H8N2/c6-2-1-3-7-4-5-7;6-3-1-2-5-4-7-5/h1,3-5H2;5,7H,1-2,4H2
InChIKeyNAXMTLNOEIKEDB-UHFFFAOYSA-N
XLogP0.48
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile?
The IUPAC name of 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile (CID 159728357) is 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile.
What is the SMILES notation for 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile?
The canonical SMILES for 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile is N#CCCC1CN1.N#CCCN1CC1.
What is the InChIKey of 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile?
The InChIKey is NAXMTLNOEIKEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8N2/c6-2-1-3-7-4-5-7;6-3-1-2-5-4-7-5/h1,3-5H2;5,7H,1-2,4H2.
What are the key properties of 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile?
3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile has a molecular weight of 192.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-1-yl)propanenitrile;3-(aziridin-2-yl)propanenitrile is sourced from PubChem (CID 159728357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).