CID 175301517

C6H14BrN3O4 — CID 175301517

About CID 175301517

CID 175301517 (PubChem CID 175301517) has the molecular formula C6H14BrN3O4 and a molecular weight of 272.10 g/mol.

Molecular Properties

• Compound Name: CID 175301517
• PubChem CID: 175301517
• Molecular Formula: C6H14BrN3O4
• Molecular Weight: 272.10 g/mol
• Exact Mass: 271.02
• IUPAC Name: —
• SMILES: OCCOCCOCCO.[N-]=[N+]=NBr
• InChI: InChI=1S/C6H14O4.BrN3/c7-1-3-9-5-6-10-4-2-8;1-3-4-2/h7-8H,1-6H2
• InChIKey: SLEFHXLJTZYBLN-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 107.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.10
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 175301517?

The IUPAC name of CID 175301517 (CID 175301517) is not available.

What is the SMILES notation for CID 175301517?

The canonical SMILES for CID 175301517 is OCCOCCOCCO.[N-]=[N+]=NBr.

What is the InChIKey of CID 175301517?

The InChIKey is SLEFHXLJTZYBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4.BrN3/c7-1-3-9-5-6-10-4-2-8;1-3-4-2/h7-8H,1-6H2;.

What are the key properties of CID 175301517?

CID 175301517 has a molecular weight of 272.10 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 175301517 is sourced from PubChem (CID 175301517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).