1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine

C9H16N2 — CID 5137241

IUPAC1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine
SMILES[C-]#[N+]CCN1CCCC1(C)C
InChIInChI=1S/C9H16N2/c1-9(2)5-4-7-11(9)8-6-10-3/h4-8H2,1-2H3
InChIKeyRZZOZMWYOAGPNA-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.78
Rot. Bonds2

About 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine

1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine (PubChem CID 5137241) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine
PubChem CID5137241
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine
SMILES[C-]#[N+]CCN1CCCC1(C)C
InChIInChI=1S/C9H16N2/c1-9(2)5-4-7-11(9)8-6-10-3/h4-8H2,1-2H3
InChIKeyRZZOZMWYOAGPNA-UHFFFAOYSA-N
XLogP1.78
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine?
The IUPAC name of 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine (CID 5137241) is 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine is [C-]#[N+]CCN1CCCC1(C)C.
What is the InChIKey of 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine?
The InChIKey is RZZOZMWYOAGPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-9(2)5-4-7-11(9)8-6-10-3/h4-8H2,1-2H3.
What are the key properties of 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine?
1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine has a molecular weight of 152.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 5137241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).