ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

C14H13IN2O4 — CID 68582190

About ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (PubChem CID 68582190) has the molecular formula C14H13IN2O4 and a molecular weight of 400.17 g/mol. Its IUPAC name is ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
• PubChem CID: 68582190
• Molecular Formula: C14H13IN2O4
• Molecular Weight: 400.17 g/mol
• Exact Mass: 399.99
• IUPAC Name: ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(cc(I)cc3c1=O)OCN2C
• InChI: InChI=1S/C14H13IN2O4/c1-3-20-14(19)10-6-17-12-9(13(10)18)4-8(15)5-11(12)21-7-16(17)2/h4-6H,3,7H2,1-2H3
• InChIKey: GSFZATVKCQRNOS-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.17
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?

The IUPAC name of ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (CID 68582190) is ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.

What is the SMILES notation for ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?

The canonical SMILES for ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(cc(I)cc3c1=O)OCN2C.

What is the InChIKey of ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?

The InChIKey is GSFZATVKCQRNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O4/c1-3-20-14(19)10-6-17-12-9(13(10)18)4-8(15)5-11(12)21-7-16(17)2/h4-6H,3,7H2,1-2H3.

What are the key properties of ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?

ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate has a molecular weight of 400.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is sourced from PubChem (CID 68582190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).