2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile

C8H5BrFNO2 — CID 84802980

IUPAC2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
SMILESN#CCc1cc(Br)c(F)c(O)c1O
InChIInChI=1S/C8H5BrFNO2/c9-5-3-4(1-2-11)7(12)8(13)6(5)10/h3,12-13H,1H2
InChIKeyFFGHPZWMFKVUHF-UHFFFAOYSA-N
MW246.03 g/mol
LogP2.07
Rot. Bonds1

About 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile

2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile (PubChem CID 84802980) has the molecular formula C8H5BrFNO2 and a molecular weight of 246.03 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
PubChem CID84802980
Molecular FormulaC8H5BrFNO2
Molecular Weight246.03 g/mol
Exact Mass244.95
IUPAC Name2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
SMILESN#CCc1cc(Br)c(F)c(O)c1O
InChIInChI=1S/C8H5BrFNO2/c9-5-3-4(1-2-11)7(12)8(13)6(5)10/h3,12-13H,1H2
InChIKeyFFGHPZWMFKVUHF-UHFFFAOYSA-N
XLogP2.07
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.03
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793428
2-(4-bromo-5-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793433
4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol
CID 117382986
3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
CID 117411632
2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427
3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile
CID 131536390
2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile
CID 84800270
2-(5-bromo-2,3-difluorophenyl)acetonitrile
CID 84795160
2-(2,3-difluoro-5-hydroxyphenyl)acetonitrile
CID 118815281
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
CID 117288174
2-(3-bromo-6-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793424

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile?
The IUPAC name of 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile (CID 84802980) is 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile is N#CCc1cc(Br)c(F)c(O)c1O.
What is the InChIKey of 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile?
The InChIKey is FFGHPZWMFKVUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO2/c9-5-3-4(1-2-11)7(12)8(13)6(5)10/h3,12-13H,1H2.
What are the key properties of 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile?
2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile has a molecular weight of 246.03 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile is sourced from PubChem (CID 84802980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).