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

C8H12Br2N2O — CID 156792261

IUPAC(E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C=C(/Br)NC1CCCCO1
InChIInChI=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-
InChIKeyIXACDELUACRIEQ-JMPJYAQRSA-N
MW312.01 g/mol
LogP2.71
Rot. Bonds3

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 CID156792261
Molecular FormulaC8H12Br2N2O
Molecular Weight312.01 g/mol
Exact Mass309.93
IUPAC Name(E)-3-bromo-3-(oxan-2-ylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C=C(/Br)NC1CCCCO1
InChIInChI=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-
InChIKeyIXACDELUACRIEQ-JMPJYAQRSA-N
XLogP2.71
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.01
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).