1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol

C8H7Br2NO — CID 130778838

IUPAC1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol
SMILESC=CC(O)c1c(Br)cncc1Br
InChIInChI=1S/C8H7Br2NO/c1-2-7(12)8-5(9)3-11-4-6(8)10/h2-4,7,12H,1H2
InChIKeyUKPREGAELFFCMS-UHFFFAOYSA-N
MW292.96 g/mol
LogP2.83
Rot. Bonds2

About 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol

1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol (PubChem CID 130778838) has the molecular formula C8H7Br2NO and a molecular weight of 292.96 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol
PubChem CID130778838
Molecular FormulaC8H7Br2NO
Molecular Weight292.96 g/mol
Exact Mass290.89
IUPAC Name1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol
SMILESC=CC(O)c1c(Br)cncc1Br
InChIInChI=1S/C8H7Br2NO/c1-2-7(12)8-5(9)3-11-4-6(8)10/h2-4,7,12H,1H2
InChIKeyUKPREGAELFFCMS-UHFFFAOYSA-N
XLogP2.83
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.96
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol?
The IUPAC name of 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol (CID 130778838) is 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol.
What is the SMILES notation for 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol?
The canonical SMILES for 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol is C=CC(O)c1c(Br)cncc1Br.
What is the InChIKey of 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol?
The InChIKey is UKPREGAELFFCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO/c1-2-7(12)8-5(9)3-11-4-6(8)10/h2-4,7,12H,1H2.
What are the key properties of 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol?
1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol has a molecular weight of 292.96 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-4-pyridinyl)prop-2-en-1-ol is sourced from PubChem (CID 130778838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).