2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile

C8H5Br2NO — CID 10661212

IUPAC2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile
SMILESN#CCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C8H5Br2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1H2
InChIKeyJFXDFPAGXZAGHQ-UHFFFAOYSA-N
MW290.94 g/mol
LogP2.98
Rot. Bonds1

About 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile

2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile (PubChem CID 10661212) has the molecular formula C8H5Br2NO and a molecular weight of 290.94 g/mol. Its IUPAC name is 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile
PubChem CID10661212
Molecular FormulaC8H5Br2NO
Molecular Weight290.94 g/mol
Exact Mass288.87
IUPAC Name2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile
SMILESN#CCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C8H5Br2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1H2
InChIKeyJFXDFPAGXZAGHQ-UHFFFAOYSA-N
XLogP2.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.94
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile?
The IUPAC name of 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile (CID 10661212) is 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile is N#CCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile?
The InChIKey is JFXDFPAGXZAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1H2.
What are the key properties of 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile?
2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile has a molecular weight of 290.94 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-4-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 10661212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).