4-(2-bromophenyl)hepta-1,2,6-trien-4-ol

C13H13BrO — CID 139260587

IUPAC4-(2-bromophenyl)hepta-1,2,6-trien-4-ol
SMILESC=C=CC(O)(CC=C)c1ccccc1Br
InChIInChI=1S/C13H13BrO/c1-3-9-13(15,10-4-2)11-7-5-6-8-12(11)14/h3,5-8,10,15H,1-2,9H2
InChIKeyBMYSRKNOOSVMIK-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.55
Rot. Bonds4

About 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol

4-(2-bromophenyl)hepta-1,2,6-trien-4-ol (PubChem CID 139260587) has the molecular formula C13H13BrO and a molecular weight of 265.15 g/mol. Its IUPAC name is 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol.

Molecular Properties

Compound Name4-(2-bromophenyl)hepta-1,2,6-trien-4-ol
PubChem CID139260587
Molecular FormulaC13H13BrO
Molecular Weight265.15 g/mol
Exact Mass264.01
IUPAC Name4-(2-bromophenyl)hepta-1,2,6-trien-4-ol
SMILESC=C=CC(O)(CC=C)c1ccccc1Br
InChIInChI=1S/C13H13BrO/c1-3-9-13(15,10-4-2)11-7-5-6-8-12(11)14/h3,5-8,10,15H,1-2,9H2
InChIKeyBMYSRKNOOSVMIK-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol?
The IUPAC name of 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol (CID 139260587) is 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol.
What is the SMILES notation for 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol?
The canonical SMILES for 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol is C=C=CC(O)(CC=C)c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol?
The InChIKey is BMYSRKNOOSVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO/c1-3-9-13(15,10-4-2)11-7-5-6-8-12(11)14/h3,5-8,10,15H,1-2,9H2.
What are the key properties of 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol?
4-(2-bromophenyl)hepta-1,2,6-trien-4-ol has a molecular weight of 265.15 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)hepta-1,2,6-trien-4-ol is sourced from PubChem (CID 139260587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).