[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride

C14H20ClN3O2 — CID 44661639

About [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride

[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride (PubChem CID 44661639) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
• PubChem CID: 44661639
• Molecular Formula: C14H20ClN3O2
• Molecular Weight: 297.79 g/mol
• Exact Mass: 297.12
• IUPAC Name: [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
• SMILES: CC([NH3+])C(=O)N1CC2CC(C1)c1cccc(=O)n1C2.[Cl-]
• InChI: InChI=1S/C14H19N3O2.ClH/c1-9(15)14(19)16-6-10-5-11(8-16)12-3-2-4-13(18)17(12)7-10;/h2-4,9-11H,5-8,15H2,1H3;1H
• InChIKey: GSSZCDLWMSVSOQ-UHFFFAOYSA-N
• XLogP: -3.57
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.79
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride?

The IUPAC name of [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride (CID 44661639) is [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride.

What is the SMILES notation for [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride?

The canonical SMILES for [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride is CC([NH3+])C(=O)N1CC2CC(C1)c1cccc(=O)n1C2.[Cl-].

What is the InChIKey of [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride?

The InChIKey is GSSZCDLWMSVSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.ClH/c1-9(15)14(19)16-6-10-5-11(8-16)12-3-2-4-13(18)17(12)7-10;/h2-4,9-11H,5-8,15H2,1H3;1H.

What are the key properties of [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride?

[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride has a molecular weight of 297.79 g/mol, XLogP of -3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride is sourced from PubChem (CID 44661639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).