2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid

C15H11N3O6 — CID 140806580

About 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid

2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid (PubChem CID 140806580) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
• PubChem CID: 140806580
• Molecular Formula: C15H11N3O6
• Molecular Weight: 329.27 g/mol
• Exact Mass: 329.06
• IUPAC Name: 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
• SMILES: [C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CCO2
• InChI: InChI=1S/C15H11N3O6/c1-16-7-4-8-12-9(5-7)24-3-2-18(12)15(23)11(13(8)21)14(22)17-6-10(19)20/h4-5,21H,2-3,6H2,(H,17,22)(H,19,20)
• InChIKey: RJVVGSCLOHZQHE-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 122.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.27
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?

The IUPAC name of 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid (CID 140806580) is 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid.

What is the SMILES notation for 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?

The canonical SMILES for 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid is [C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CCO2.

What is the InChIKey of 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?

The InChIKey is RJVVGSCLOHZQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c1-16-7-4-8-12-9(5-7)24-3-2-18(12)15(23)11(13(8)21)14(22)17-6-10(19)20/h4-5,21H,2-3,6H2,(H,17,22)(H,19,20).

What are the key properties of 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?

2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid has a molecular weight of 329.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid is sourced from PubChem (CID 140806580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).