1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane

C9H18Br2Cl2O3 — CID 161212108

IUPAC1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane
SMILESBrCCBr.C1CO1.CCOC=O.ClCCCl
InChIInChI=1S/C3H6O2.C2H4Br2.C2H4Cl2.C2H4O/c1-2-5-3-4;2*3-1-2-4;1-2-3-1/h3H,2H2,1H3;2*1-2H2;1-2H2
InChIKeyUWJKTGOQEUXAPV-UHFFFAOYSA-N
MW404.95 g/mol
LogP3.44
Rot. Bonds4

About 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane

1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane (PubChem CID 161212108) has the molecular formula C9H18Br2Cl2O3 and a molecular weight of 404.95 g/mol. Its IUPAC name is 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane.

Molecular Properties

Compound Name1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane
PubChem CID161212108
Molecular FormulaC9H18Br2Cl2O3
Molecular Weight404.95 g/mol
Exact Mass401.90
IUPAC Name1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane
SMILESBrCCBr.C1CO1.CCOC=O.ClCCCl
InChIInChI=1S/C3H6O2.C2H4Br2.C2H4Cl2.C2H4O/c1-2-5-3-4;2*3-1-2-4;1-2-3-1/h3H,2H2,1H3;2*1-2H2;1-2H2
InChIKeyUWJKTGOQEUXAPV-UHFFFAOYSA-N
XLogP3.44
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane?
The IUPAC name of 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane (CID 161212108) is 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane.
What is the SMILES notation for 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane?
The canonical SMILES for 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane is BrCCBr.C1CO1.CCOC=O.ClCCCl.
What is the InChIKey of 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane?
The InChIKey is UWJKTGOQEUXAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H4Br2.C2H4Cl2.C2H4O/c1-2-5-3-4;2*3-1-2-4;1-2-3-1/h3H,2H2,1H3;2*1-2H2;1-2H2.
What are the key properties of 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane?
1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane has a molecular weight of 404.95 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromoethane;1,2-dichloroethane;ethyl formate;oxirane is sourced from PubChem (CID 161212108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).