methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate

C11H11BrO3 — CID 169476533

IUPACmethyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CCBr)c(O)c1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)9-5-4-8(3-2-6-12)10(13)7-9/h2-5,7,13H,6H2,1H3
InChIKeyLKUQLDMPOBJILK-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate

methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate (PubChem CID 169476533) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
PubChem CID169476533
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CCBr)c(O)c1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)9-5-4-8(3-2-6-12)10(13)7-9/h2-5,7,13H,6H2,1H3
InChIKeyLKUQLDMPOBJILK-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
CID 169474662
methyl 3-(3-acetamidoprop-1-enyl)-4-hydroxybenzoate
CID 169466032
methyl 4-[2-(3-bromo-6-methoxy-2-pyridinyl)ethenyl]-3-hydroxybenzoate
CID 140840744
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468079
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate (CID 169476533) is methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate is COC(=O)c1ccc(C=CCBr)c(O)c1.
What is the InChIKey of methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate?
The InChIKey is LKUQLDMPOBJILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-15-11(14)9-5-4-8(3-2-6-12)10(13)7-9/h2-5,7,13H,6H2,1H3.
What are the key properties of methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate?
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate has a molecular weight of 271.11 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate is sourced from PubChem (CID 169476533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).