methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate

C10H8BrNO3 — CID 131568096

IUPACmethyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1cc(O)c(Br)c(C#N)c1
InChIInChI=1S/C10H8BrNO3/c1-15-9(14)4-6-2-7(5-12)10(11)8(13)3-6/h2-3,13H,4H2,1H3
InChIKeyKBIHKEPGEUXQBB-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.74
Rot. Bonds2

About methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate

methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate (PubChem CID 131568096) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
PubChem CID131568096
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1cc(O)c(Br)c(C#N)c1
InChIInChI=1S/C10H8BrNO3/c1-15-9(14)4-6-2-7(5-12)10(11)8(13)3-6/h2-3,13H,4H2,1H3
InChIKeyKBIHKEPGEUXQBB-UHFFFAOYSA-N
XLogP1.74
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate (CID 131568096) is methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate is COC(=O)Cc1cc(O)c(Br)c(C#N)c1.
What is the InChIKey of methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate?
The InChIKey is KBIHKEPGEUXQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-15-9(14)4-6-2-7(5-12)10(11)8(13)3-6/h2-3,13H,4H2,1H3.
What are the key properties of methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate?
methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate has a molecular weight of 270.08 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate is sourced from PubChem (CID 131568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).