3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine

C12H15N3O — CID 115030120

IUPAC3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine
SMILESCN1CCC(c2cncc(N=C=O)c2)CC1
InChIInChI=1S/C12H15N3O/c1-15-4-2-10(3-5-15)11-6-12(14-9-16)8-13-7-11/h6-8,10H,2-5H2,1H3
InChIKeyIZJGUBOPGTXOAF-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.86
Rot. Bonds2

About 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine

3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine (PubChem CID 115030120) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine.

Molecular Properties

Compound Name3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine
PubChem CID115030120
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine
SMILESCN1CCC(c2cncc(N=C=O)c2)CC1
InChIInChI=1S/C12H15N3O/c1-15-4-2-10(3-5-15)11-6-12(14-9-16)8-13-7-11/h6-8,10H,2-5H2,1H3
InChIKeyIZJGUBOPGTXOAF-UHFFFAOYSA-N
XLogP1.86
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine?
The IUPAC name of 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine (CID 115030120) is 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine.
What is the SMILES notation for 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine?
The canonical SMILES for 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine is CN1CCC(c2cncc(N=C=O)c2)CC1.
What is the InChIKey of 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine?
The InChIKey is IZJGUBOPGTXOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-15-4-2-10(3-5-15)11-6-12(14-9-16)8-13-7-11/h6-8,10H,2-5H2,1H3.
What are the key properties of 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine?
3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine has a molecular weight of 217.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine is sourced from PubChem (CID 115030120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).