ethane;methyl 3-bromo-4-hydroxybenzoate

C10H13BrO3 — CID 143655068

IUPACethane;methyl 3-bromo-4-hydroxybenzoate
SMILESCC.COC(=O)c1ccc(O)c(Br)c1
InChIInChI=1S/C8H7BrO3.C2H6/c1-12-8(11)5-2-3-7(10)6(9)4-5;1-2/h2-4,10H,1H3;1-2H3
InChIKeyVVUOPHWMBIVAKQ-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.97
Rot. Bonds1

About ethane;methyl 3-bromo-4-hydroxybenzoate

ethane;methyl 3-bromo-4-hydroxybenzoate (PubChem CID 143655068) has the molecular formula C10H13BrO3 and a molecular weight of 261.12 g/mol. Its IUPAC name is ethane;methyl 3-bromo-4-hydroxybenzoate.

Molecular Properties

Compound Nameethane;methyl 3-bromo-4-hydroxybenzoate
PubChem CID143655068
Molecular FormulaC10H13BrO3
Molecular Weight261.12 g/mol
Exact Mass260.00
IUPAC Nameethane;methyl 3-bromo-4-hydroxybenzoate
SMILESCC.COC(=O)c1ccc(O)c(Br)c1
InChIInChI=1S/C8H7BrO3.C2H6/c1-12-8(11)5-2-3-7(10)6(9)4-5;1-2/h2-4,10H,1H3;1-2H3
InChIKeyVVUOPHWMBIVAKQ-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide
CID 163834215
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 4-[[(3-bromo-4-hydroxybenzoyl)hydrazinylidene]methyl]benzoate
CID 4207457
methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63044845
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
CID 160874727
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate
CID 174988866

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-bromo-4-hydroxybenzoate?
The IUPAC name of ethane;methyl 3-bromo-4-hydroxybenzoate (CID 143655068) is ethane;methyl 3-bromo-4-hydroxybenzoate.
What is the SMILES notation for ethane;methyl 3-bromo-4-hydroxybenzoate?
The canonical SMILES for ethane;methyl 3-bromo-4-hydroxybenzoate is CC.COC(=O)c1ccc(O)c(Br)c1.
What is the InChIKey of ethane;methyl 3-bromo-4-hydroxybenzoate?
The InChIKey is VVUOPHWMBIVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3.C2H6/c1-12-8(11)5-2-3-7(10)6(9)4-5;1-2/h2-4,10H,1H3;1-2H3.
What are the key properties of ethane;methyl 3-bromo-4-hydroxybenzoate?
ethane;methyl 3-bromo-4-hydroxybenzoate has a molecular weight of 261.12 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-bromo-4-hydroxybenzoate is sourced from PubChem (CID 143655068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).