(2-bromophenyl) 4-hydroxypent-2-enoate

C11H11BrO3 — CID 174533443

IUPAC(2-bromophenyl) 4-hydroxypent-2-enoate
SMILESCC(O)C=CC(=O)Oc1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-8(13)6-7-11(14)15-10-5-3-2-4-9(10)12/h2-8,13H,1H3
InChIKeyAFIPKRWSCPIKRF-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.29
Rot. Bonds3

About (2-bromophenyl) 4-hydroxypent-2-enoate

(2-bromophenyl) 4-hydroxypent-2-enoate (PubChem CID 174533443) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (2-bromophenyl) 4-hydroxypent-2-enoate.

Molecular Properties

Compound Name(2-bromophenyl) 4-hydroxypent-2-enoate
PubChem CID174533443
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(2-bromophenyl) 4-hydroxypent-2-enoate
SMILESCC(O)C=CC(=O)Oc1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-8(13)6-7-11(14)15-10-5-3-2-4-9(10)12/h2-8,13H,1H3
InChIKeyAFIPKRWSCPIKRF-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 121271794
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(Z,4R)-4-hydroxy-N,N-diphenylpent-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 4-hydroxypent-2-enoate?
The IUPAC name of (2-bromophenyl) 4-hydroxypent-2-enoate (CID 174533443) is (2-bromophenyl) 4-hydroxypent-2-enoate.
What is the SMILES notation for (2-bromophenyl) 4-hydroxypent-2-enoate?
The canonical SMILES for (2-bromophenyl) 4-hydroxypent-2-enoate is CC(O)C=CC(=O)Oc1ccccc1Br.
What is the InChIKey of (2-bromophenyl) 4-hydroxypent-2-enoate?
The InChIKey is AFIPKRWSCPIKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-8(13)6-7-11(14)15-10-5-3-2-4-9(10)12/h2-8,13H,1H3.
What are the key properties of (2-bromophenyl) 4-hydroxypent-2-enoate?
(2-bromophenyl) 4-hydroxypent-2-enoate has a molecular weight of 271.11 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 4-hydroxypent-2-enoate is sourced from PubChem (CID 174533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).