(3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane

C9H14BrCl — CID 145208558

IUPAC(3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane
SMILESC=C/C(=C\C(=C)Br)CCl.CC
InChIInChI=1S/C7H8BrCl.C2H6/c1-3-7(5-9)4-6(2)8;1-2/h3-4H,1-2,5H2;1-2H3/b7-4+;
InChIKeySUXWJRFNZHSZLR-KQGICBIGSA-N
MW237.57 g/mol
LogP4.27
Rot. Bonds3

About (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane

(3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane (PubChem CID 145208558) has the molecular formula C9H14BrCl and a molecular weight of 237.57 g/mol. Its IUPAC name is (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane
PubChem CID145208558
Molecular FormulaC9H14BrCl
Molecular Weight237.57 g/mol
Exact Mass236.00
IUPAC Name(3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane
SMILESC=C/C(=C\C(=C)Br)CCl.CC
InChIInChI=1S/C7H8BrCl.C2H6/c1-3-7(5-9)4-6(2)8;1-2/h3-4H,1-2,5H2;1-2H3/b7-4+;
InChIKeySUXWJRFNZHSZLR-KQGICBIGSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane?
The IUPAC name of (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane (CID 145208558) is (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane.
What is the SMILES notation for (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane?
The canonical SMILES for (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane is C=C/C(=C\C(=C)Br)CCl.CC.
What is the InChIKey of (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane?
The InChIKey is SUXWJRFNZHSZLR-KQGICBIGSA-N. The full InChI is InChI=1S/C7H8BrCl.C2H6/c1-3-7(5-9)4-6(2)8;1-2/h3-4H,1-2,5H2;1-2H3/b7-4+;.
What are the key properties of (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane?
(3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane has a molecular weight of 237.57 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane is sourced from PubChem (CID 145208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).