5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole

C11H7ClN2O2 — CID 83918911

IUPAC5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole
SMILESCc1c(N=C=O)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN2O2/c1-7-10(16-14-11(7)13-6-15)8-2-4-9(12)5-3-8/h2-5H,1H3
InChIKeyMBBPKGHDXMLVKR-UHFFFAOYSA-N
MW234.64 g/mol
LogP3.27
Rot. Bonds2

About 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole

5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole (PubChem CID 83918911) has the molecular formula C11H7ClN2O2 and a molecular weight of 234.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole
PubChem CID83918911
Molecular FormulaC11H7ClN2O2
Molecular Weight234.64 g/mol
Exact Mass234.02
IUPAC Name5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole
SMILESCc1c(N=C=O)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN2O2/c1-7-10(16-14-11(7)13-6-15)8-2-4-9(12)5-3-8/h2-5H,1H3
InChIKeyMBBPKGHDXMLVKR-UHFFFAOYSA-N
XLogP3.27
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 53.27
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-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole?
The IUPAC name of 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole (CID 83918911) is 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole is Cc1c(N=C=O)noc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole?
The InChIKey is MBBPKGHDXMLVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2/c1-7-10(16-14-11(7)13-6-15)8-2-4-9(12)5-3-8/h2-5H,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole?
5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole has a molecular weight of 234.64 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole is sourced from PubChem (CID 83918911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).