prop-2-ynyl 2-nitroacetate

C5H5NO4 — CID 11105476

About prop-2-ynyl 2-nitroacetate

prop-2-ynyl 2-nitroacetate (PubChem CID 11105476) has the molecular formula C5H5NO4 and a molecular weight of 143.10 g/mol. Its IUPAC name is prop-2-ynyl 2-nitroacetate.

Molecular Properties

• Compound Name: prop-2-ynyl 2-nitroacetate
• PubChem CID: 11105476
• Molecular Formula: C5H5NO4
• Molecular Weight: 143.10 g/mol
• Exact Mass: 143.02
• IUPAC Name: prop-2-ynyl 2-nitroacetate
• SMILES: C#CCOC(=O)C[N+](=O)[O-]
• InChI: InChI=1S/C5H5NO4/c1-2-3-10-5(7)4-6(8)9/h1H,3-4H2
• InChIKey: JTOZZRVYYPPGFR-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 69.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	143.10
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-nitroacetate?

The IUPAC name of prop-2-ynyl 2-nitroacetate (CID 11105476) is prop-2-ynyl 2-nitroacetate.

What is the SMILES notation for prop-2-ynyl 2-nitroacetate?

The canonical SMILES for prop-2-ynyl 2-nitroacetate is C#CCOC(=O)C[N+](=O)[O-].

What is the InChIKey of prop-2-ynyl 2-nitroacetate?

The InChIKey is JTOZZRVYYPPGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4/c1-2-3-10-5(7)4-6(8)9/h1H,3-4H2.

What are the key properties of prop-2-ynyl 2-nitroacetate?

prop-2-ynyl 2-nitroacetate has a molecular weight of 143.10 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 2-nitroacetate is sourced from PubChem (CID 11105476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).