(E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide

C₈H₁₂Br₂N₂O — CID 156792261

About (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide

(E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide (PubChem CID 156792261) has the molecular formula C₈H₁₂Br₂N₂O and a molecular weight of 312.01 g/mol. Its IUPAC name is (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide.

Molecular Properties

• Compound Name: (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide
• PubChem CID: 156792261
• Molecular Formula: C₈H₁₂Br₂N₂O
• Molecular Weight: 312.01 g/mol
• Exact Mass: 309.93
• IUPAC Name: (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide
• SMILES: [H]/N=C(Br)/C=C(/Br)NC1CCCCO1
• InChI: InChI=1S/C8H12Br2N2O/c9-6(11)5-7(10)12-8-3-1-2-4-13-8/h5,8,11-12H,1-4H2/b7-5-,11-6-
• InChIKey: IXACDELUACRIEQ-JMPJYAQRSA-N
• XLogP: 2.71
• TPSA: 45.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.01
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide?

The IUPAC name of (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide (CID 156792261) is (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide.

What is the SMILES notation for (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide?

The canonical SMILES for (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide is [H]/N=C(Br)/C=C(/Br)NC1CCCCO1.

What is the InChIKey of (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide?

The InChIKey is IXACDELUACRIEQ-JMPJYAQRSA-N. The full InChI is InChI=1S/C8H12Br2N2O/c9-6(11)5-7(10)12-8-3-1-2-4-13-8/h5,8,11-12H,1-4H2/b7-5-,11-6-.

What are the key properties of (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide?

(E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide has a molecular weight of 312.01 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide is sourced from PubChem (CID 156792261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156792261 — identifiers, structure, computed properties (public domain)

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