2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine

C11H18N2O — CID 117267183

IUPAC2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine
SMILESC=C(CC1CCCN1C(C)C)N=C=O
InChIInChI=1S/C11H18N2O/c1-9(2)13-6-4-5-11(13)7-10(3)12-8-14/h9,11H,3-7H2,1-2H3
InChIKeyXESXBDCMEZDJKR-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.10
Rot. Bonds4

About 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine

2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine (PubChem CID 117267183) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine
PubChem CID117267183
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine
SMILESC=C(CC1CCCN1C(C)C)N=C=O
InChIInChI=1S/C11H18N2O/c1-9(2)13-6-4-5-11(13)7-10(3)12-8-14/h9,11H,3-7H2,1-2H3
InChIKeyXESXBDCMEZDJKR-UHFFFAOYSA-N
XLogP2.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine?
The IUPAC name of 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine (CID 117267183) is 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine.
What is the SMILES notation for 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine?
The canonical SMILES for 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine is C=C(CC1CCCN1C(C)C)N=C=O.
What is the InChIKey of 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine?
The InChIKey is XESXBDCMEZDJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(2)13-6-4-5-11(13)7-10(3)12-8-14/h9,11H,3-7H2,1-2H3.
What are the key properties of 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine?
2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine has a molecular weight of 194.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 117267183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).