methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate

C12H11BrO5 — CID 175115413

IUPACmethyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cc(C(=O)OC)cc(O)c1Br
InChIInChI=1S/C12H11BrO5/c1-6(2)11(15)18-9-5-7(12(16)17-3)4-8(14)10(9)13/h4-5,14H,1H2,2-3H3
InChIKeyREQDUYALGIPKJV-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.42
Rot. Bonds3

About methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate

methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 175115413) has the molecular formula C12H11BrO5 and a molecular weight of 315.12 g/mol. Its IUPAC name is methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
PubChem CID175115413
Molecular FormulaC12H11BrO5
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Namemethyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cc(C(=O)OC)cc(O)c1Br
InChIInChI=1S/C12H11BrO5/c1-6(2)11(15)18-9-5-7(12(16)17-3)4-8(14)10(9)13/h4-5,14H,1H2,2-3H3
InChIKeyREQDUYALGIPKJV-UHFFFAOYSA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-bromo-3,5-bis(ethenoxy)benzoate
CID 66644924
methyl 3,5-dimethoxy-4-prop-1-en-2-ylbenzoate
CID 11528794
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate
CID 148857218
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
CID 160874727
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate (CID 175115413) is methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1cc(C(=O)OC)cc(O)c1Br.
What is the InChIKey of methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is REQDUYALGIPKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO5/c1-6(2)11(15)18-9-5-7(12(16)17-3)4-8(14)10(9)13/h4-5,14H,1H2,2-3H3.
What are the key properties of methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 315.12 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 175115413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).