Propan-2-yl 2-isocyanatoacetate

C₆H₉NO₃ — CID 28505671

About Propan-2-yl 2-isocyanatoacetate

Propan-2-yl 2-isocyanatoacetate (PubChem CID 28505671) has the molecular formula C₆H₉NO₃ and a molecular weight of 143.14 g/mol. Its IUPAC name is propan-2-yl 2-isocyanatoacetate.

Molecular Properties

• Compound Name: Propan-2-yl 2-isocyanatoacetate
• PubChem CID: 28505671
• Molecular Formula: C₆H₉NO₃
• Molecular Weight: 143.14 g/mol
• Exact Mass: 143.06
• IUPAC Name: propan-2-yl 2-isocyanatoacetate
• SMILES: CC(C)OC(=O)CN=C=O
• InChI: InChI=1S/C6H9NO3/c1-5(2)10-6(9)3-7-4-8/h5H,3H2,1-2H3
• InChIKey: KWNFHSIELNQHAL-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	143.14
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 2-isocyanatoacetate?

The IUPAC name of Propan-2-yl 2-isocyanatoacetate (CID 28505671) is propan-2-yl 2-isocyanatoacetate.

What is the SMILES notation for Propan-2-yl 2-isocyanatoacetate?

The canonical SMILES for Propan-2-yl 2-isocyanatoacetate is CC(C)OC(=O)CN=C=O.

What is the InChIKey of Propan-2-yl 2-isocyanatoacetate?

The InChIKey is KWNFHSIELNQHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-5(2)10-6(9)3-7-4-8/h5H,3H2,1-2H3.

What are the key properties of Propan-2-yl 2-isocyanatoacetate?

Propan-2-yl 2-isocyanatoacetate has a molecular weight of 143.14 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 2-isocyanatoacetate is sourced from PubChem (CID 28505671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 28505671 — identifiers, structure, computed properties (public domain)

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