5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine

C13H16N2O — CID 83917221

IUPAC5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine
SMILESCC(C)Cc1ncc(C2CC2)cc1N=C=O
InChIInChI=1S/C13H16N2O/c1-9(2)5-12-13(15-8-16)6-11(7-14-12)10-3-4-10/h6-7,9-10H,3-5H2,1-2H3
InChIKeyUWKRIYGWZOLRLN-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.12
Rot. Bonds4

About 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine

5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine (PubChem CID 83917221) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine.

Molecular Properties

Compound Name5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine
PubChem CID83917221
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine
SMILESCC(C)Cc1ncc(C2CC2)cc1N=C=O
InChIInChI=1S/C13H16N2O/c1-9(2)5-12-13(15-8-16)6-11(7-14-12)10-3-4-10/h6-7,9-10H,3-5H2,1-2H3
InChIKeyUWKRIYGWZOLRLN-UHFFFAOYSA-N
XLogP3.12
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.12
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'}

Analyze 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine
CID 83917093
5-cyclopentyl-2-(2-methylpropyl)pyridin-3-amine
CID 83917440
3-bromo-5-cyclobutyl-2-(2-methylpropyl)pyridine
CID 83920301
4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole
CID 83914934
4-cyclopropyl-5-isocyanato-2-methoxypyrimidine
CID 83915494
3-isocyanato-5-(1-methylpiperidin-4-yl)pyridine
CID 115030120
3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride
CID 159541256
5-cyclopentyl-2-propan-2-ylpyridine-3-carboxylic acid
CID 83918791
5-cyclopentyl-3-ethylpyridin-2-amine
CID 170760838
5-cyclobutyl-2-ethylpyridin-3-amine
CID 83914783
3-isocyanato-5-(2-methylpropyl)-1,2-oxazole
CID 71363870
5-cyclopropyl-3-ethylsulfanylpyridine-2-carbaldehyde
CID 137382844

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine?
The IUPAC name of 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine (CID 83917221) is 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine.
What is the SMILES notation for 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine?
The canonical SMILES for 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine is CC(C)Cc1ncc(C2CC2)cc1N=C=O.
What is the InChIKey of 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine?
The InChIKey is UWKRIYGWZOLRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)5-12-13(15-8-16)6-11(7-14-12)10-3-4-10/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine?
5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine has a molecular weight of 216.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-isocyanato-2-(2-methylpropyl)pyridine is sourced from PubChem (CID 83917221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).