1,1-dimethylpyrrolidin-1-ium isocyanate

C7H14N2O — CID 66868489

IUPAC1,1-dimethylpyrrolidin-1-ium isocyanate
SMILESC[N+]1(C)CCCC1.[N-]=C=O
InChIInChI=1S/C6H14N.CNO/c1-7(2)5-3-4-6-7;2-1-3/h3-6H2,1-2H3;/q+1;-1
InChIKeyFIWHOPGKZXHIQM-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.75
Rot. Bonds

About 1,1-dimethylpyrrolidin-1-ium isocyanate

1,1-dimethylpyrrolidin-1-ium isocyanate (PubChem CID 66868489) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 1,1-dimethylpyrrolidin-1-ium isocyanate.

Molecular Properties

Compound Name1,1-dimethylpyrrolidin-1-ium isocyanate
PubChem CID66868489
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name1,1-dimethylpyrrolidin-1-ium isocyanate
SMILESC[N+]1(C)CCCC1.[N-]=C=O
InChIInChI=1S/C6H14N.CNO/c1-7(2)5-3-4-6-7;2-1-3/h3-6H2,1-2H3;/q+1;-1
InChIKeyFIWHOPGKZXHIQM-UHFFFAOYSA-N
XLogP0.75
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclopropane;bis(1,1-dimethylpiperidin-1-ium)
CID 67708683
1,1-dimethylpyrrolidin-1-ium hydroxide
CID 21468512
1,1,8,8-tetramethyl-1,8-diazoniacyclotetradecane
CID 158814736
1,1-dimethyl-azoniacycloundecane iodide
CID 121010935
1,1-dimethylpiperidin-1-ium;ethane;uranium
CID 171513680
cyclooctane triisocyanate
CID 23117290
pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate
CID 140523104
1,1-dimethylazetidin-1-ium;dihydroiodide
CID 146173684
1,1-dimethylpyrrolidin-1-ium;methanol;tetrafluoroborate
CID 175569580
1,1-dimethylaziridin-1-ium iodide
CID 88764737
(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)
CID 70360430
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
CID 54262537

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpyrrolidin-1-ium isocyanate?
The IUPAC name of 1,1-dimethylpyrrolidin-1-ium isocyanate (CID 66868489) is 1,1-dimethylpyrrolidin-1-ium isocyanate.
What is the SMILES notation for 1,1-dimethylpyrrolidin-1-ium isocyanate?
The canonical SMILES for 1,1-dimethylpyrrolidin-1-ium isocyanate is C[N+]1(C)CCCC1.[N-]=C=O.
What is the InChIKey of 1,1-dimethylpyrrolidin-1-ium isocyanate?
The InChIKey is FIWHOPGKZXHIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N.CNO/c1-7(2)5-3-4-6-7;2-1-3/h3-6H2,1-2H3;/q+1;-1.
What are the key properties of 1,1-dimethylpyrrolidin-1-ium isocyanate?
1,1-dimethylpyrrolidin-1-ium isocyanate has a molecular weight of 142.20 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrrolidin-1-ium isocyanate is sourced from PubChem (CID 66868489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).