2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile

C8H12N2 — CID 13200895

IUPAC2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile
SMILESC=CCN1C(C)C1(C)C#N
InChIInChI=1S/C8H12N2/c1-4-5-10-7(2)8(10,3)6-9/h4,7H,1,5H2,2-3H3
InChIKeyXECQBZDGHMMWIU-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.16
Rot. Bonds2

About 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile

2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile (PubChem CID 13200895) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile.

Molecular Properties

Compound Name2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile
PubChem CID13200895
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile
SMILESC=CCN1C(C)C1(C)C#N
InChIInChI=1S/C8H12N2/c1-4-5-10-7(2)8(10,3)6-9/h4,7H,1,5H2,2-3H3
InChIKeyXECQBZDGHMMWIU-UHFFFAOYSA-N
XLogP1.16
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile?
The IUPAC name of 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile (CID 13200895) is 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile.
What is the SMILES notation for 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile?
The canonical SMILES for 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile is C=CCN1C(C)C1(C)C#N.
What is the InChIKey of 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile?
The InChIKey is XECQBZDGHMMWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-5-10-7(2)8(10,3)6-9/h4,7H,1,5H2,2-3H3.
What are the key properties of 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile?
2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile has a molecular weight of 136.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile is sourced from PubChem (CID 13200895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).