azane;3-bromo-1,1,3-triethoxyprop-1-ene

C9H20BrNO3 — CID 174823250

IUPACazane;3-bromo-1,1,3-triethoxyprop-1-ene
SMILESCCOC(=CC(Br)OCC)OCC.N
InChIInChI=1S/C9H17BrO3.H3N/c1-4-11-8(10)7-9(12-5-2)13-6-3;/h7-8H,4-6H2,1-3H3;1H3
InChIKeyGHZSMIJEYCQTLN-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.82
Rot. Bonds7

About azane;3-bromo-1,1,3-triethoxyprop-1-ene

azane;3-bromo-1,1,3-triethoxyprop-1-ene (PubChem CID 174823250) has the molecular formula C9H20BrNO3 and a molecular weight of 270.17 g/mol. Its IUPAC name is azane;3-bromo-1,1,3-triethoxyprop-1-ene.

Molecular Properties

Compound Nameazane;3-bromo-1,1,3-triethoxyprop-1-ene
PubChem CID174823250
Molecular FormulaC9H20BrNO3
Molecular Weight270.17 g/mol
Exact Mass269.06
IUPAC Nameazane;3-bromo-1,1,3-triethoxyprop-1-ene
SMILESCCOC(=CC(Br)OCC)OCC.N
InChIInChI=1S/C9H17BrO3.H3N/c1-4-11-8(10)7-9(12-5-2)13-6-3;/h7-8H,4-6H2,1-3H3;1H3
InChIKeyGHZSMIJEYCQTLN-UHFFFAOYSA-N
XLogP2.82
TPSA62.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze azane;3-bromo-1,1,3-triethoxyprop-1-ene 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 azane;3-bromo-1,1,3-triethoxyprop-1-ene?
The IUPAC name of azane;3-bromo-1,1,3-triethoxyprop-1-ene (CID 174823250) is azane;3-bromo-1,1,3-triethoxyprop-1-ene.
What is the SMILES notation for azane;3-bromo-1,1,3-triethoxyprop-1-ene?
The canonical SMILES for azane;3-bromo-1,1,3-triethoxyprop-1-ene is CCOC(=CC(Br)OCC)OCC.N.
What is the InChIKey of azane;3-bromo-1,1,3-triethoxyprop-1-ene?
The InChIKey is GHZSMIJEYCQTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3.H3N/c1-4-11-8(10)7-9(12-5-2)13-6-3;/h7-8H,4-6H2,1-3H3;1H3.
What are the key properties of azane;3-bromo-1,1,3-triethoxyprop-1-ene?
azane;3-bromo-1,1,3-triethoxyprop-1-ene has a molecular weight of 270.17 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-bromo-1,1,3-triethoxyprop-1-ene is sourced from PubChem (CID 174823250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).