2-(3-bromophenyl)but-3-en-2-ol;ethane

C12H17BrO — CID 90927695

IUPAC2-(3-bromophenyl)but-3-en-2-ol;ethane
SMILESC=CC(C)(O)c1cccc(Br)c1.CC
InChIInChI=1S/C10H11BrO.C2H6/c1-3-10(2,12)8-5-4-6-9(11)7-8;1-2/h3-7,12H,1H2,2H3;1-2H3
InChIKeyUFUMLDUJDNFWDH-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.87
Rot. Bonds2

About 2-(3-bromophenyl)but-3-en-2-ol;ethane

2-(3-bromophenyl)but-3-en-2-ol;ethane (PubChem CID 90927695) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)but-3-en-2-ol;ethane.

Molecular Properties

Compound Name2-(3-bromophenyl)but-3-en-2-ol;ethane
PubChem CID90927695
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name2-(3-bromophenyl)but-3-en-2-ol;ethane
SMILESC=CC(C)(O)c1cccc(Br)c1.CC
InChIInChI=1S/C10H11BrO.C2H6/c1-3-10(2,12)8-5-4-6-9(11)7-8;1-2/h3-7,12H,1H2,2H3;1-2H3
InChIKeyUFUMLDUJDNFWDH-UHFFFAOYSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.87
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 2-(3-bromophenyl)but-3-en-2-ol;ethane?
The IUPAC name of 2-(3-bromophenyl)but-3-en-2-ol;ethane (CID 90927695) is 2-(3-bromophenyl)but-3-en-2-ol;ethane.
What is the SMILES notation for 2-(3-bromophenyl)but-3-en-2-ol;ethane?
The canonical SMILES for 2-(3-bromophenyl)but-3-en-2-ol;ethane is C=CC(C)(O)c1cccc(Br)c1.CC.
What is the InChIKey of 2-(3-bromophenyl)but-3-en-2-ol;ethane?
The InChIKey is UFUMLDUJDNFWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO.C2H6/c1-3-10(2,12)8-5-4-6-9(11)7-8;1-2/h3-7,12H,1H2,2H3;1-2H3.
What are the key properties of 2-(3-bromophenyl)but-3-en-2-ol;ethane?
2-(3-bromophenyl)but-3-en-2-ol;ethane has a molecular weight of 257.17 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)but-3-en-2-ol;ethane is sourced from PubChem (CID 90927695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).