5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine

C13H14N2O — CID 83917093

IUPAC5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine
SMILESO=C=Nc1cc(C2CCC2)cnc1C1CC1
InChIInChI=1S/C13H14N2O/c16-8-15-12-6-11(9-2-1-3-9)7-14-13(12)10-4-5-10/h6-7,9-10H,1-5H2
InChIKeyQLDYLZOMOATFQQ-UHFFFAOYSA-N
MW214.27 g/mol
LogP3.19
Rot. Bonds3

About 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine

5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine (PubChem CID 83917093) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine.

Molecular Properties

Compound Name5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine
PubChem CID83917093
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine
SMILESO=C=Nc1cc(C2CCC2)cnc1C1CC1
InChIInChI=1S/C13H14N2O/c16-8-15-12-6-11(9-2-1-3-9)7-14-13(12)10-4-5-10/h6-7,9-10H,1-5H2
InChIKeyQLDYLZOMOATFQQ-UHFFFAOYSA-N
XLogP3.19
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 53.19
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 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine?
The IUPAC name of 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine (CID 83917093) is 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine.
What is the SMILES notation for 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine?
The canonical SMILES for 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine is O=C=Nc1cc(C2CCC2)cnc1C1CC1.
What is the InChIKey of 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine?
The InChIKey is QLDYLZOMOATFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-8-15-12-6-11(9-2-1-3-9)7-14-13(12)10-4-5-10/h6-7,9-10H,1-5H2.
What are the key properties of 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine?
5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine has a molecular weight of 214.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine is sourced from PubChem (CID 83917093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).