2-fluoro-4-methyl-6-nitrobenzonitrile

C8H5FN2O2 — CID 130981867

IUPAC2-fluoro-4-methyl-6-nitrobenzonitrile
SMILESCc1cc(F)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5FN2O2/c1-5-2-7(9)6(4-10)8(3-5)11(12)13/h2-3H,1H3
InChIKeyVBZBZXWFJIYNAK-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.91
Rot. Bonds1

About 2-fluoro-4-methyl-6-nitrobenzonitrile

2-fluoro-4-methyl-6-nitrobenzonitrile (PubChem CID 130981867) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-nitrobenzonitrile
PubChem CID130981867
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name2-fluoro-4-methyl-6-nitrobenzonitrile
SMILESCc1cc(F)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5FN2O2/c1-5-2-7(9)6(4-10)8(3-5)11(12)13/h2-3H,1H3
InChIKeyVBZBZXWFJIYNAK-UHFFFAOYSA-N
XLogP1.91
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.91
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

2,4-difluoro-6-nitrobenzonitrile
CID 119017167
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
(E)-3-(2-cyano-5-methyl-3-nitrophenyl)prop-2-enoic acid
CID 170995755
3-fluoro-5-nitropyridine-4-carbonitrile
CID 131169176
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
6-(difluoromethyl)-2-methyl-4-nitropyridine-3-carbonitrile
CID 133107766
(2-fluoro-4-methyl-6-nitrophenyl)methylidenehydrazine
CID 168531109
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
2-fluoro-4-nitro-6-sulfanylbenzonitrile
CID 171011516
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-6-nitrobenzonitrile?
The IUPAC name of 2-fluoro-4-methyl-6-nitrobenzonitrile (CID 130981867) is 2-fluoro-4-methyl-6-nitrobenzonitrile.
What is the SMILES notation for 2-fluoro-4-methyl-6-nitrobenzonitrile?
The canonical SMILES for 2-fluoro-4-methyl-6-nitrobenzonitrile is Cc1cc(F)c(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-fluoro-4-methyl-6-nitrobenzonitrile?
The InChIKey is VBZBZXWFJIYNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c1-5-2-7(9)6(4-10)8(3-5)11(12)13/h2-3H,1H3.
What are the key properties of 2-fluoro-4-methyl-6-nitrobenzonitrile?
2-fluoro-4-methyl-6-nitrobenzonitrile has a molecular weight of 180.14 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-6-nitrobenzonitrile is sourced from PubChem (CID 130981867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).