Methyl 2-[(2-isocyanatoacetyl)amino]acetate

C₆H₈N₂O₄ — CID 139461110

About Methyl 2-[(2-isocyanatoacetyl)amino]acetate

Methyl 2-[(2-isocyanatoacetyl)amino]acetate (PubChem CID 139461110) has the molecular formula C₆H₈N₂O₄ and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl 2-[(2-isocyanatoacetyl)amino]acetate.

Molecular Properties

• Compound Name: Methyl 2-[(2-isocyanatoacetyl)amino]acetate
• PubChem CID: 139461110
• Molecular Formula: C₆H₈N₂O₄
• Molecular Weight: 172.14 g/mol
• Exact Mass: 172.05
• IUPAC Name: methyl 2-[(2-isocyanatoacetyl)amino]acetate
• SMILES: COC(=O)CNC(=O)CN=C=O
• InChI: InChI=1S/C6H8N2O4/c1-12-6(11)3-8-5(10)2-7-4-9/h2-3H2,1H3,(H,8,10)
• InChIKey: DWHUMEBFAFRQPD-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.14
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 Methyl 2-[(2-isocyanatoacetyl)amino]acetate?

The IUPAC name of Methyl 2-[(2-isocyanatoacetyl)amino]acetate (CID 139461110) is methyl 2-[(2-isocyanatoacetyl)amino]acetate.

What is the SMILES notation for Methyl 2-[(2-isocyanatoacetyl)amino]acetate?

The canonical SMILES for Methyl 2-[(2-isocyanatoacetyl)amino]acetate is COC(=O)CNC(=O)CN=C=O.

What is the InChIKey of Methyl 2-[(2-isocyanatoacetyl)amino]acetate?

The InChIKey is DWHUMEBFAFRQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-12-6(11)3-8-5(10)2-7-4-9/h2-3H2,1H3,(H,8,10).

What are the key properties of Methyl 2-[(2-isocyanatoacetyl)amino]acetate?

Methyl 2-[(2-isocyanatoacetyl)amino]acetate has a molecular weight of 172.14 g/mol, XLogP of -1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(2-isocyanatoacetyl)amino]acetate is sourced from PubChem (CID 139461110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139461110 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.