5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole

C12H16N2O2 — CID 84787468

IUPAC5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole
SMILESCc1noc(C2(N=C=O)CCCCC2)c1C
InChIInChI=1S/C12H16N2O2/c1-9-10(2)14-16-11(9)12(13-8-15)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyRVIRZXWTPJHHJK-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.79
Rot. Bonds2

About 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole

5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole (PubChem CID 84787468) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole
PubChem CID84787468
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole
SMILESCc1noc(C2(N=C=O)CCCCC2)c1C
InChIInChI=1S/C12H16N2O2/c1-9-10(2)14-16-11(9)12(13-8-15)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyRVIRZXWTPJHHJK-UHFFFAOYSA-N
XLogP2.79
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.79
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 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole?
The IUPAC name of 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole (CID 84787468) is 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole.
What is the SMILES notation for 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole?
The canonical SMILES for 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole is Cc1noc(C2(N=C=O)CCCCC2)c1C.
What is the InChIKey of 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole?
The InChIKey is RVIRZXWTPJHHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-10(2)14-16-11(9)12(13-8-15)6-4-3-5-7-12/h3-7H2,1-2H3.
What are the key properties of 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole?
5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole has a molecular weight of 220.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclohexyl)-3,4-dimethyl-1,2-oxazole is sourced from PubChem (CID 84787468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).