3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile

C8H4BrFN2O2 — CID 64770350

IUPAC3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile
SMILESN#Cc1cc(CBr)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4BrFN2O2/c9-3-6-1-5(4-11)2-7(8(6)10)12(13)14/h1-2H,3H2
InChIKeyKIFFBVIDOUDFGZ-UHFFFAOYSA-N
MW259.03 g/mol
LogP2.50
Rot. Bonds2

About 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile

3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile (PubChem CID 64770350) has the molecular formula C8H4BrFN2O2 and a molecular weight of 259.03 g/mol. Its IUPAC name is 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile
PubChem CID64770350
Molecular FormulaC8H4BrFN2O2
Molecular Weight259.03 g/mol
Exact Mass257.94
IUPAC Name3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile
SMILESN#Cc1cc(CBr)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4BrFN2O2/c9-3-6-1-5(4-11)2-7(8(6)10)12(13)14/h1-2H,3H2
InChIKeyKIFFBVIDOUDFGZ-UHFFFAOYSA-N
XLogP2.50
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.03
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4,5-difluorobenzonitrile
CID 131211654
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
3-(chloromethyl)-4-methoxy-5-nitrobenzonitrile
CID 171020583
2-(bromomethyl)-6-nitro-4-(trifluoromethyl)benzonitrile
CID 171025141
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382
4-amino-3-nitrobenzonitrile
CID 595901
5-(bromomethyl)-4-methoxy-2-nitrobenzonitrile
CID 171020793
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
2-fluoro-3-nitro-5-sulfanylbenzonitrile
CID 171012348
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile?
The IUPAC name of 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile (CID 64770350) is 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile.
What is the SMILES notation for 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile?
The canonical SMILES for 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile is N#Cc1cc(CBr)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile?
The InChIKey is KIFFBVIDOUDFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFN2O2/c9-3-6-1-5(4-11)2-7(8(6)10)12(13)14/h1-2H,3H2.
What are the key properties of 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile?
3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile has a molecular weight of 259.03 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile is sourced from PubChem (CID 64770350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).