2,6-diethyl-4-isocyanato-2,3-dihydropyridine

C10H14N2O — CID 147669776

IUPAC2,6-diethyl-4-isocyanato-2,3-dihydropyridine
SMILESCCC1=NC(CC)CC(N=C=O)=C1
InChIInChI=1S/C10H14N2O/c1-3-8-5-10(11-7-13)6-9(4-2)12-8/h5,9H,3-4,6H2,1-2H3
InChIKeyGMZSPEOQYCWIDY-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.24
Rot. Bonds3

About 2,6-diethyl-4-isocyanato-2,3-dihydropyridine

2,6-diethyl-4-isocyanato-2,3-dihydropyridine (PubChem CID 147669776) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,6-diethyl-4-isocyanato-2,3-dihydropyridine.

Molecular Properties

Compound Name2,6-diethyl-4-isocyanato-2,3-dihydropyridine
PubChem CID147669776
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2,6-diethyl-4-isocyanato-2,3-dihydropyridine
SMILESCCC1=NC(CC)CC(N=C=O)=C1
InChIInChI=1S/C10H14N2O/c1-3-8-5-10(11-7-13)6-9(4-2)12-8/h5,9H,3-4,6H2,1-2H3
InChIKeyGMZSPEOQYCWIDY-UHFFFAOYSA-N
XLogP2.24
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.24
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 2,6-diethyl-4-isocyanato-2,3-dihydropyridine?
The IUPAC name of 2,6-diethyl-4-isocyanato-2,3-dihydropyridine (CID 147669776) is 2,6-diethyl-4-isocyanato-2,3-dihydropyridine.
What is the SMILES notation for 2,6-diethyl-4-isocyanato-2,3-dihydropyridine?
The canonical SMILES for 2,6-diethyl-4-isocyanato-2,3-dihydropyridine is CCC1=NC(CC)CC(N=C=O)=C1.
What is the InChIKey of 2,6-diethyl-4-isocyanato-2,3-dihydropyridine?
The InChIKey is GMZSPEOQYCWIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-8-5-10(11-7-13)6-9(4-2)12-8/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 2,6-diethyl-4-isocyanato-2,3-dihydropyridine?
2,6-diethyl-4-isocyanato-2,3-dihydropyridine has a molecular weight of 178.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4-isocyanato-2,3-dihydropyridine is sourced from PubChem (CID 147669776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).