3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine

C12H15N3O — CID 83917305

IUPAC3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine
SMILESO=C=Nc1cccnc1CCN1CCCC1
InChIInChI=1S/C12H15N3O/c16-10-14-11-4-3-6-13-12(11)5-9-15-7-1-2-8-15/h3-4,6H,1-2,5,7-9H2
InChIKeySONCJKGCMNASDH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.69
Rot. Bonds4

About 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine

3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine (PubChem CID 83917305) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine.

Molecular Properties

Compound Name3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine
PubChem CID83917305
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine
SMILESO=C=Nc1cccnc1CCN1CCCC1
InChIInChI=1S/C12H15N3O/c16-10-14-11-4-3-6-13-12(11)5-9-15-7-1-2-8-15/h3-4,6H,1-2,5,7-9H2
InChIKeySONCJKGCMNASDH-UHFFFAOYSA-N
XLogP1.69
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(2-pyrrolidin-1-ylethyl)pyridine
CID 83919940
1-[(2-isocyanatophenyl)methyl]piperidine
CID 118524870
2-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-sulfonamide
CID 106594474
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
oxalic acid;1-pyridin-2-yl-3-pyrrolidin-1-ylpropan-1-one
CID 71442189
3-(2-piperidin-1-ylethyl)pyridazine
CID 154363673
1-(2-piperidin-1-ylethyl)-9H-pyrido[3,4-b]indole
CID 86173275
3-(3-piperidin-1-ylpropyl)pyridin-2-amine
CID 159183152
N-pyridin-2-yl-3-pyrrolidin-1-ylpropanamide
CID 110688245
3-(chloromethyl)-2-(2-piperidin-1-ylethoxy)pyridine
CID 61267879
3-bromo-2-(2-piperidin-1-ylethoxy)pyridine
CID 55136336
2-(2-pyrrolidin-1-ylethoxymethyl)pyridine
CID 163407284

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine?
The IUPAC name of 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine (CID 83917305) is 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine.
What is the SMILES notation for 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine?
The canonical SMILES for 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine is O=C=Nc1cccnc1CCN1CCCC1.
What is the InChIKey of 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine?
The InChIKey is SONCJKGCMNASDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c16-10-14-11-4-3-6-13-12(11)5-9-15-7-1-2-8-15/h3-4,6H,1-2,5,7-9H2.
What are the key properties of 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine?
3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine has a molecular weight of 217.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2-(2-pyrrolidin-1-ylethyl)pyridine is sourced from PubChem (CID 83917305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).