2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile

C10H9FN2O2 — CID 83412636

IUPAC2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H9FN2O2/c1-10(2,6-12)8-5-7(13(14)15)3-4-9(8)11/h3-5H,1-2H3
InChIKeyNIXXZGXYKXFLMU-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.54
Rot. Bonds2

About 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile

2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile (PubChem CID 83412636) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
PubChem CID83412636
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H9FN2O2/c1-10(2,6-12)8-5-7(13(14)15)3-4-9(8)11/h3-5H,1-2H3
InChIKeyNIXXZGXYKXFLMU-UHFFFAOYSA-N
XLogP2.54
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.54
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

1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile
CID 90047152
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile
CID 90047154
[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173482382
(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
CID 2324899
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
CID 126615200
tert-butyl-(2-fluoro-5-nitrophenoxy)-dimethylsilane
CID 125116243
1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
CID 22285277
4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile
CID 118662114

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile (CID 83412636) is 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile is CC(C)(C#N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile?
The InChIKey is NIXXZGXYKXFLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c1-10(2,6-12)8-5-7(13(14)15)3-4-9(8)11/h3-5H,1-2H3.
What are the key properties of 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile?
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile has a molecular weight of 208.19 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 83412636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).