3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid

C11H11BrO3 — CID 170497766

IUPAC3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(C=CCCBr)c1
InChIInChI=1S/C11H11BrO3/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h1,3-5,7,13H,2,6H2,(H,14,15)
InChIKeyKZZNRPYXTVJDFU-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid

3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid (PubChem CID 170497766) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
PubChem CID170497766
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(C=CCCBr)c1
InChIInChI=1S/C11H11BrO3/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h1,3-5,7,13H,2,6H2,(H,14,15)
InChIKeyKZZNRPYXTVJDFU-UHFFFAOYSA-N
XLogP2.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170498007
3-(3-cyanoprop-1-enyl)-4-hydroxybenzoic acid
CID 170800016
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
3-(3-azidoprop-1-enyl)-4-hydroxybenzoic acid
CID 169462044
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
CID 169476518
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
methyl 4-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491041
3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid
CID 170497521

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid?
The IUPAC name of 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid (CID 170497766) is 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(C=CCCBr)c1.
What is the InChIKey of 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid?
The InChIKey is KZZNRPYXTVJDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h1,3-5,7,13H,2,6H2,(H,14,15).
What are the key properties of 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid?
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid is sourced from PubChem (CID 170497766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).