4-bromo-3-fluoro-2-nitrobenzonitrile

C7H2BrFN2O2 — CID 131054278

IUPAC4-bromo-3-fluoro-2-nitrobenzonitrile
SMILESN#Cc1ccc(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O2/c8-5-2-1-4(3-10)7(6(5)9)11(12)13/h1-2H
InChIKeyZWQGKJSMLCIXEL-UHFFFAOYSA-N
MW245.01 g/mol
LogP2.37
Rot. Bonds1

About 4-bromo-3-fluoro-2-nitrobenzonitrile

4-bromo-3-fluoro-2-nitrobenzonitrile (PubChem CID 131054278) has the molecular formula C7H2BrFN2O2 and a molecular weight of 245.01 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-nitrobenzonitrile
PubChem CID131054278
Molecular FormulaC7H2BrFN2O2
Molecular Weight245.01 g/mol
Exact Mass243.93
IUPAC Name4-bromo-3-fluoro-2-nitrobenzonitrile
SMILESN#Cc1ccc(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O2/c8-5-2-1-4(3-10)7(6(5)9)11(12)13/h1-2H
InChIKeyZWQGKJSMLCIXEL-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

3-(aminomethyl)-4-bromo-2-nitrobenzonitrile
CID 171014583
3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
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5-bromo-3-fluoro-2-nitrobenzonitrile
CID 131028788
2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
CID 118823200
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
3-amino-4-bromo-2-fluorobenzonitrile
CID 162341586
2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996473
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
1,2,4-tribromo-3-nitrobenzene
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3,6-dibromo-2-fluorobenzonitrile
CID 50997948
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-nitrobenzonitrile?
The IUPAC name of 4-bromo-3-fluoro-2-nitrobenzonitrile (CID 131054278) is 4-bromo-3-fluoro-2-nitrobenzonitrile.
What is the SMILES notation for 4-bromo-3-fluoro-2-nitrobenzonitrile?
The canonical SMILES for 4-bromo-3-fluoro-2-nitrobenzonitrile is N#Cc1ccc(Br)c(F)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-fluoro-2-nitrobenzonitrile?
The InChIKey is ZWQGKJSMLCIXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrFN2O2/c8-5-2-1-4(3-10)7(6(5)9)11(12)13/h1-2H.
What are the key properties of 4-bromo-3-fluoro-2-nitrobenzonitrile?
4-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 4-bromo-3-fluoro-2-nitrobenzonitrile is sourced from PubChem (CID 131054278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).