(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol

C6H6BrClO — CID 144892135

IUPAC(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol
SMILESC=C(Cl)/C=C(/Br)C(=C)O
InChIInChI=1S/C6H6BrClO/c1-4(8)3-6(7)5(2)9/h3,9H,1-2H2/b6-3+
InChIKeySZOHCEZXJLQPRQ-ZZXKWVIFSA-N
MW209.47 g/mol
LogP3.09
Rot. Bonds2

About (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol

(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol (PubChem CID 144892135) has the molecular formula C6H6BrClO and a molecular weight of 209.47 g/mol. Its IUPAC name is (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol
PubChem CID144892135
Molecular FormulaC6H6BrClO
Molecular Weight209.47 g/mol
Exact Mass207.93
IUPAC Name(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol
SMILESC=C(Cl)/C=C(/Br)C(=C)O
InChIInChI=1S/C6H6BrClO/c1-4(8)3-6(7)5(2)9/h3,9H,1-2H2/b6-3+
InChIKeySZOHCEZXJLQPRQ-ZZXKWVIFSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol (CID 144892135) is (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol is C=C(Cl)/C=C(/Br)C(=C)O.
What is the InChIKey of (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol?
The InChIKey is SZOHCEZXJLQPRQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H6BrClO/c1-4(8)3-6(7)5(2)9/h3,9H,1-2H2/b6-3+.
What are the key properties of (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol?
(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol has a molecular weight of 209.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol is sourced from PubChem (CID 144892135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).