2-fluoro-3-nitrobenzonitrile

C7H3FN2O2 — CID 23291017

IUPAC2-fluoro-3-nitrobenzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C7H3FN2O2/c8-7-5(4-9)2-1-3-6(7)10(11)12/h1-3H
InChIKeyLHCVWZUYSBZIKE-UHFFFAOYSA-N
MW166.11 g/mol
LogP1.61
Rot. Bonds1

About 2-fluoro-3-nitrobenzonitrile

2-fluoro-3-nitrobenzonitrile (PubChem CID 23291017) has the molecular formula C7H3FN2O2 and a molecular weight of 166.11 g/mol. Its IUPAC name is 2-fluoro-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-nitrobenzonitrile
PubChem CID23291017
Molecular FormulaC7H3FN2O2
Molecular Weight166.11 g/mol
Exact Mass166.02
IUPAC Name2-fluoro-3-nitrobenzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C7H3FN2O2/c8-7-5(4-9)2-1-3-6(7)10(11)12/h1-3H
InChIKeyLHCVWZUYSBZIKE-UHFFFAOYSA-N
XLogP1.61
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 51.61
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-nitro-2-sulfanylbenzonitrile
CID 91874106
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 103886701
2-fluoro-3-nitrobenzenethiol
CID 150966196
2-fluoro-3-nitro-5-sulfanylbenzonitrile
CID 171012348
2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
CID 54330096
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
acetonitrile;1,2-dinitrobenzene
CID 174895848
4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107349534
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-nitrobenzonitrile?
The IUPAC name of 2-fluoro-3-nitrobenzonitrile (CID 23291017) is 2-fluoro-3-nitrobenzonitrile.
What is the SMILES notation for 2-fluoro-3-nitrobenzonitrile?
The canonical SMILES for 2-fluoro-3-nitrobenzonitrile is N#Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-3-nitrobenzonitrile?
The InChIKey is LHCVWZUYSBZIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FN2O2/c8-7-5(4-9)2-1-3-6(7)10(11)12/h1-3H.
What are the key properties of 2-fluoro-3-nitrobenzonitrile?
2-fluoro-3-nitrobenzonitrile has a molecular weight of 166.11 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-nitrobenzonitrile is sourced from PubChem (CID 23291017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).