3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine

C13H18N2O — CID 175100048

IUPAC3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine
SMILESCc1cc(C(C)C)c(N=C=O)c(C(C)C)n1
InChIInChI=1S/C13H18N2O/c1-8(2)11-6-10(5)15-12(9(3)4)13(11)14-7-16/h6,8-9H,1-5H3
InChIKeyOUIUEQUPYJEHSE-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.60
Rot. Bonds3

About 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine

3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine (PubChem CID 175100048) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine.

Molecular Properties

Compound Name3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine
PubChem CID175100048
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine
SMILESCc1cc(C(C)C)c(N=C=O)c(C(C)C)n1
InChIInChI=1S/C13H18N2O/c1-8(2)11-6-10(5)15-12(9(3)4)13(11)14-7-16/h6,8-9H,1-5H3
InChIKeyOUIUEQUPYJEHSE-UHFFFAOYSA-N
XLogP3.60
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.60
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 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine?
The IUPAC name of 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine (CID 175100048) is 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine.
What is the SMILES notation for 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine?
The canonical SMILES for 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine is Cc1cc(C(C)C)c(N=C=O)c(C(C)C)n1.
What is the InChIKey of 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine?
The InChIKey is OUIUEQUPYJEHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-8(2)11-6-10(5)15-12(9(3)4)13(11)14-7-16/h6,8-9H,1-5H3.
What are the key properties of 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine?
3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine has a molecular weight of 218.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine is sourced from PubChem (CID 175100048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).