1-(2-tert-butylphenyl)aziridine-2-carbonitrile

C13H16N2 — CID 117009817

IUPAC1-(2-tert-butylphenyl)aziridine-2-carbonitrile
SMILESCC(C)(C)c1ccccc1N1CC1C#N
InChIInChI=1S/C13H16N2/c1-13(2,3)11-6-4-5-7-12(11)15-9-10(15)8-14/h4-7,10H,9H2,1-3H3
InChIKeyKQWDDZXZDLTXIF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.70
Rot. Bonds1

About 1-(2-tert-butylphenyl)aziridine-2-carbonitrile

1-(2-tert-butylphenyl)aziridine-2-carbonitrile (PubChem CID 117009817) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)aziridine-2-carbonitrile
PubChem CID117009817
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name1-(2-tert-butylphenyl)aziridine-2-carbonitrile
SMILESCC(C)(C)c1ccccc1N1CC1C#N
InChIInChI=1S/C13H16N2/c1-13(2,3)11-6-4-5-7-12(11)15-9-10(15)8-14/h4-7,10H,9H2,1-3H3
InChIKeyKQWDDZXZDLTXIF-UHFFFAOYSA-N
XLogP2.70
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-tert-butylphenyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(2-tert-butylphenyl)aziridine-2-carbonitrile (CID 117009817) is 1-(2-tert-butylphenyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(2-tert-butylphenyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(2-tert-butylphenyl)aziridine-2-carbonitrile is CC(C)(C)c1ccccc1N1CC1C#N.
What is the InChIKey of 1-(2-tert-butylphenyl)aziridine-2-carbonitrile?
The InChIKey is KQWDDZXZDLTXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-13(2,3)11-6-4-5-7-12(11)15-9-10(15)8-14/h4-7,10H,9H2,1-3H3.
What are the key properties of 1-(2-tert-butylphenyl)aziridine-2-carbonitrile?
1-(2-tert-butylphenyl)aziridine-2-carbonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)aziridine-2-carbonitrile is sourced from PubChem (CID 117009817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).