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

C11H13Br2NO — CID 114474033

IUPAC1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol
SMILESC=C(C)CCC(O)c1ncc(Br)cc1Br
InChIInChI=1S/C11H13Br2NO/c1-7(2)3-4-10(15)11-9(13)5-8(12)6-14-11/h5-6,10,15H,1,3-4H2,2H3
InChIKeyRAOVVFVERLEHET-UHFFFAOYSA-N
MW335.04 g/mol
LogP4.00
Rot. Bonds4

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

1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol (PubChem CID 114474033) has the molecular formula C11H13Br2NO and a molecular weight of 335.04 g/mol. Its IUPAC name is 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol.

Molecular Properties

Compound Name1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol
PubChem CID114474033
Molecular FormulaC11H13Br2NO
Molecular Weight335.04 g/mol
Exact Mass332.94
IUPAC Name1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol
SMILESC=C(C)CCC(O)c1ncc(Br)cc1Br
InChIInChI=1S/C11H13Br2NO/c1-7(2)3-4-10(15)11-9(13)5-8(12)6-14-11/h5-6,10,15H,1,3-4H2,2H3
InChIKeyRAOVVFVERLEHET-UHFFFAOYSA-N
XLogP4.00
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.04
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol?
The IUPAC name of 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol (CID 114474033) is 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol.
What is the SMILES notation for 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol?
The canonical SMILES for 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol is C=C(C)CCC(O)c1ncc(Br)cc1Br.
What is the InChIKey of 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol?
The InChIKey is RAOVVFVERLEHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO/c1-7(2)3-4-10(15)11-9(13)5-8(12)6-14-11/h5-6,10,15H,1,3-4H2,2H3.
What are the key properties of 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol?
1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol has a molecular weight of 335.04 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-2-pyridinyl)-4-methylpent-4-en-1-ol is sourced from PubChem (CID 114474033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).