1-(2,6-diethylphenyl)aziridine-2-carbonitrile

C13H16N2 — CID 117009815

IUPAC1-(2,6-diethylphenyl)aziridine-2-carbonitrile
SMILESCCc1cccc(CC)c1N1CC1C#N
InChIInChI=1S/C13H16N2/c1-3-10-6-5-7-11(4-2)13(10)15-9-12(15)8-14/h5-7,12H,3-4,9H2,1-2H3
InChIKeyQRYLGKWJTNBGPU-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.52
Rot. Bonds3

About 1-(2,6-diethylphenyl)aziridine-2-carbonitrile

1-(2,6-diethylphenyl)aziridine-2-carbonitrile (PubChem CID 117009815) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)aziridine-2-carbonitrile
PubChem CID117009815
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name1-(2,6-diethylphenyl)aziridine-2-carbonitrile
SMILESCCc1cccc(CC)c1N1CC1C#N
InChIInChI=1S/C13H16N2/c1-3-10-6-5-7-11(4-2)13(10)15-9-12(15)8-14/h5-7,12H,3-4,9H2,1-2H3
InChIKeyQRYLGKWJTNBGPU-UHFFFAOYSA-N
XLogP2.52
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,6-diethylphenyl)aziridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-diethylphenyl)piperidine-4,4-dicarbonitrile
CID 117007926
2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
CID 117028294
[1-(2,6-diethylphenyl)piperidin-2-yl]methanol
CID 117027992
1-(2-ethyl-6-methylphenyl)azetidin-3-amine
CID 117002804
[1-(2,6-diethylphenyl)piperidin-4-yl]methanol
CID 117027938
3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010472
1-(2,6-diethylphenyl)piperidine
CID 10608826
3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 63789094
1-(2,6-diethylphenyl)piperidin-4-ol
CID 117028325
2-(7-ethyl-1-methyl-2-oxo-3H-indol-3-yl)acetonitrile
CID 102571165
1-(2,6-diethylphenyl)-4-methylpiperazine
CID 58732893
4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 168503911

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(2,6-diethylphenyl)aziridine-2-carbonitrile (CID 117009815) is 1-(2,6-diethylphenyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(2,6-diethylphenyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(2,6-diethylphenyl)aziridine-2-carbonitrile is CCc1cccc(CC)c1N1CC1C#N.
What is the InChIKey of 1-(2,6-diethylphenyl)aziridine-2-carbonitrile?
The InChIKey is QRYLGKWJTNBGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-10-6-5-7-11(4-2)13(10)15-9-12(15)8-14/h5-7,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(2,6-diethylphenyl)aziridine-2-carbonitrile?
1-(2,6-diethylphenyl)aziridine-2-carbonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)aziridine-2-carbonitrile is sourced from PubChem (CID 117009815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).