2-isocyanato-5-methyl-1,3-oxazole

C5H4N2O2 — CID 23062299

IUPAC2-isocyanato-5-methyl-1,3-oxazole
SMILESCc1cnc(N=C=O)o1
InChIInChI=1S/C5H4N2O2/c1-4-2-6-5(9-4)7-3-8/h2H,1H3
InChIKeyKDINIAVHLKSRKN-UHFFFAOYSA-N
MW124.10 g/mol
LogP0.95
Rot. Bonds1

About 2-isocyanato-5-methyl-1,3-oxazole

2-isocyanato-5-methyl-1,3-oxazole (PubChem CID 23062299) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 2-isocyanato-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-isocyanato-5-methyl-1,3-oxazole
PubChem CID23062299
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name2-isocyanato-5-methyl-1,3-oxazole
SMILESCc1cnc(N=C=O)o1
InChIInChI=1S/C5H4N2O2/c1-4-2-6-5(9-4)7-3-8/h2H,1H3
InChIKeyKDINIAVHLKSRKN-UHFFFAOYSA-N
XLogP0.95
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 50.95
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 2-isocyanato-5-methyl-1,3-oxazole?
The IUPAC name of 2-isocyanato-5-methyl-1,3-oxazole (CID 23062299) is 2-isocyanato-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-isocyanato-5-methyl-1,3-oxazole?
The canonical SMILES for 2-isocyanato-5-methyl-1,3-oxazole is Cc1cnc(N=C=O)o1.
What is the InChIKey of 2-isocyanato-5-methyl-1,3-oxazole?
The InChIKey is KDINIAVHLKSRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c1-4-2-6-5(9-4)7-3-8/h2H,1H3.
What are the key properties of 2-isocyanato-5-methyl-1,3-oxazole?
2-isocyanato-5-methyl-1,3-oxazole has a molecular weight of 124.10 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-methyl-1,3-oxazole is sourced from PubChem (CID 23062299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).