methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate

C10H11BrO4 — CID 163691960

IUPACmethyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(O)c(C(C)O)c1
InChIInChI=1S/C10H11BrO4/c1-5(12)7-3-6(10(14)15-2)4-8(11)9(7)13/h3-5,12-13H,1-2H3
InChIKeyJTSMAFFBCNCGJV-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.99
Rot. Bonds2

About methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate

methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate (PubChem CID 163691960) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
PubChem CID163691960
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Namemethyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(O)c(C(C)O)c1
InChIInChI=1S/C10H11BrO4/c1-5(12)7-3-6(10(14)15-2)4-8(11)9(7)13/h3-5,12-13H,1-2H3
InChIKeyJTSMAFFBCNCGJV-UHFFFAOYSA-N
XLogP1.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924
2-bromo-4-fluoro-6-(1-hydroxyethyl)phenol
CID 84698226
methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466749
methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate
CID 174988866
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate (CID 163691960) is methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate is COC(=O)c1cc(Br)c(O)c(C(C)O)c1.
What is the InChIKey of methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate?
The InChIKey is JTSMAFFBCNCGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-5(12)7-3-6(10(14)15-2)4-8(11)9(7)13/h3-5,12-13H,1-2H3.
What are the key properties of methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate?
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate has a molecular weight of 275.10 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate is sourced from PubChem (CID 163691960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).