(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate

C10H9BrO4 — CID 175096593

IUPAC(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)ccc(OC)c1O
InChIInChI=1S/C10H9BrO4/c1-3-8(12)15-10-6(11)4-5-7(14-2)9(10)13/h3-5,13H,1H2,2H3
InChIKeyGQLSCIHDLYAUPG-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.25
Rot. Bonds3

About (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate

(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate (PubChem CID 175096593) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate.

Molecular Properties

Compound Name(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
PubChem CID175096593
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)ccc(OC)c1O
InChIInChI=1S/C10H9BrO4/c1-3-8(12)15-10-6(11)4-5-7(14-2)9(10)13/h3-5,13H,1H2,2H3
InChIKeyGQLSCIHDLYAUPG-UHFFFAOYSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2,6-dibromophenyl) prop-2-enoate
CID 91415970
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
(2,4-dimethoxy-6-methylnaphthalen-1-yl) prop-2-enoate
CID 163406495
3-bromo-6-methoxy-2-(methoxymethoxy)phenol
CID 67466846
(2-ethyl-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406566
(3-methoxy-7-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406680
(6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate
CID 174669452
(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
[2-methoxy-6-[(2-methylpropan-2-yl)oxy]phenyl] prop-2-enoate
CID 166044944
1-(2-hydroxy-3-methoxy-6-methylphenyl)prop-2-en-1-one
CID 606040

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate?
The IUPAC name of (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate (CID 175096593) is (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate.
What is the SMILES notation for (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate?
The canonical SMILES for (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate is C=CC(=O)Oc1c(Br)ccc(OC)c1O.
What is the InChIKey of (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate?
The InChIKey is GQLSCIHDLYAUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-3-8(12)15-10-6(11)4-5-7(14-2)9(10)13/h3-5,13H,1H2,2H3.
What are the key properties of (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate?
(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate has a molecular weight of 273.08 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate is sourced from PubChem (CID 175096593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).