6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile

C9H5BrFNO2 — CID 171020748

IUPAC6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
SMILESN#Cc1c(C(=O)CBr)ccc(O)c1F
InChIInChI=1S/C9H5BrFNO2/c10-3-8(14)5-1-2-7(13)9(11)6(5)4-12/h1-2,13H,3H2
InChIKeyHGXSGCBWTFBQDW-UHFFFAOYSA-N
MW258.05 g/mol
LogP1.98
Rot. Bonds2

About 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile

6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile (PubChem CID 171020748) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile.

Molecular Properties

Compound Name6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
PubChem CID171020748
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
SMILESN#Cc1c(C(=O)CBr)ccc(O)c1F
InChIInChI=1S/C9H5BrFNO2/c10-3-8(14)5-1-2-7(13)9(11)6(5)4-12/h1-2,13H,3H2
InChIKeyHGXSGCBWTFBQDW-UHFFFAOYSA-N
XLogP1.98
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
2-bromo-1-(3-bromo-2,4-difluorophenyl)ethanone
CID 122237020
2-amino-6-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171012382
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
CID 171008228
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile?
The IUPAC name of 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile (CID 171020748) is 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile.
What is the SMILES notation for 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile?
The canonical SMILES for 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile is N#Cc1c(C(=O)CBr)ccc(O)c1F.
What is the InChIKey of 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile?
The InChIKey is HGXSGCBWTFBQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-3-8(14)5-1-2-7(13)9(11)6(5)4-12/h1-2,13H,3H2.
What are the key properties of 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile?
6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile has a molecular weight of 258.05 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile is sourced from PubChem (CID 171020748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).