5-bromo-3-fluoro-2-nitrobenzonitrile

C7H2BrFN2O2 — CID 131028788

IUPAC5-bromo-3-fluoro-2-nitrobenzonitrile
SMILESN#Cc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O2/c8-5-1-4(3-10)7(11(12)13)6(9)2-5/h1-2H
InChIKeyDOIUUZAZFZXVDX-UHFFFAOYSA-N
MW245.01 g/mol
LogP2.37
Rot. Bonds1

About 5-bromo-3-fluoro-2-nitrobenzonitrile

5-bromo-3-fluoro-2-nitrobenzonitrile (PubChem CID 131028788) has the molecular formula C7H2BrFN2O2 and a molecular weight of 245.01 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-nitrobenzonitrile
PubChem CID131028788
Molecular FormulaC7H2BrFN2O2
Molecular Weight245.01 g/mol
Exact Mass243.93
IUPAC Name5-bromo-3-fluoro-2-nitrobenzonitrile
SMILESN#Cc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O2/c8-5-1-4(3-10)7(11(12)13)6(9)2-5/h1-2H
InChIKeyDOIUUZAZFZXVDX-UHFFFAOYSA-N
XLogP2.37
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.01
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
CID 118807869
5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene
CID 130850398
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate
CID 126673858
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-nitrobenzonitrile?
The IUPAC name of 5-bromo-3-fluoro-2-nitrobenzonitrile (CID 131028788) is 5-bromo-3-fluoro-2-nitrobenzonitrile.
What is the SMILES notation for 5-bromo-3-fluoro-2-nitrobenzonitrile?
The canonical SMILES for 5-bromo-3-fluoro-2-nitrobenzonitrile is N#Cc1cc(Br)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-fluoro-2-nitrobenzonitrile?
The InChIKey is DOIUUZAZFZXVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrFN2O2/c8-5-1-4(3-10)7(11(12)13)6(9)2-5/h1-2H.
What are the key properties of 5-bromo-3-fluoro-2-nitrobenzonitrile?
5-bromo-3-fluoro-2-nitrobenzonitrile has a molecular weight of 245.01 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-nitrobenzonitrile is sourced from PubChem (CID 131028788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).