2-tert-butyl-3-isocyanato-5-methylpyridine

C11H14N2O — CID 83915454

IUPAC2-tert-butyl-3-isocyanato-5-methylpyridine
SMILESCc1cnc(C(C)(C)C)c(N=C=O)c1
InChIInChI=1S/C11H14N2O/c1-8-5-9(13-7-14)10(12-6-8)11(2,3)4/h5-6H,1-4H3
InChIKeyDXAMCFVYFSTZSW-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.65
Rot. Bonds1

About 2-tert-butyl-3-isocyanato-5-methylpyridine

2-tert-butyl-3-isocyanato-5-methylpyridine (PubChem CID 83915454) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-tert-butyl-3-isocyanato-5-methylpyridine.

Molecular Properties

Compound Name2-tert-butyl-3-isocyanato-5-methylpyridine
PubChem CID83915454
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-tert-butyl-3-isocyanato-5-methylpyridine
SMILESCc1cnc(C(C)(C)C)c(N=C=O)c1
InChIInChI=1S/C11H14N2O/c1-8-5-9(13-7-14)10(12-6-8)11(2,3)4/h5-6H,1-4H3
InChIKeyDXAMCFVYFSTZSW-UHFFFAOYSA-N
XLogP2.65
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.65
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 2-tert-butyl-3-isocyanato-5-methylpyridine?
The IUPAC name of 2-tert-butyl-3-isocyanato-5-methylpyridine (CID 83915454) is 2-tert-butyl-3-isocyanato-5-methylpyridine.
What is the SMILES notation for 2-tert-butyl-3-isocyanato-5-methylpyridine?
The canonical SMILES for 2-tert-butyl-3-isocyanato-5-methylpyridine is Cc1cnc(C(C)(C)C)c(N=C=O)c1.
What is the InChIKey of 2-tert-butyl-3-isocyanato-5-methylpyridine?
The InChIKey is DXAMCFVYFSTZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-5-9(13-7-14)10(12-6-8)11(2,3)4/h5-6H,1-4H3.
What are the key properties of 2-tert-butyl-3-isocyanato-5-methylpyridine?
2-tert-butyl-3-isocyanato-5-methylpyridine has a molecular weight of 190.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-isocyanato-5-methylpyridine is sourced from PubChem (CID 83915454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).