(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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Related Compounds

(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
CID 143693486
(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine
CID 87945916
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene
CID 142202434
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
(2E)-4-chloro-2-methylpenta-2,4-dienamide
CID 88966274
2-bromo-3-chlorobuta-1,3-diene
CID 12636267
(E)-1-bromo-1,2-dichloroethene
CID 15120764
(Z)-N-(1-bromoethenyl)-2-chloroprop-2-en-1-imine
CID 153356245
bromoethene;1,1-dichloroethene
CID 19752117
2,6-dichloro-5-methylidenehepta-1,3,6-triene
CID 91115524

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).