2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile

C15H11FN2O3 — CID 23241756

IUPAC2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile
SMILESCOC(C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H11FN2O3/c1-21-15(10-17,11-5-3-2-4-6-11)13-8-7-12(18(19)20)9-14(13)16/h2-9H,1H3
InChIKeyMSZPUKNHVFHPHV-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.15
Rot. Bonds4

About 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile

2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile (PubChem CID 23241756) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile
PubChem CID23241756
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile
SMILESCOC(C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H11FN2O3/c1-21-15(10-17,11-5-3-2-4-6-11)13-8-7-12(18(19)20)9-14(13)16/h2-9H,1H3
InChIKeyMSZPUKNHVFHPHV-UHFFFAOYSA-N
XLogP3.15
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
CID 2324899
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile
CID 56925957
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile
CID 57286386
[4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate
CID 135051876
ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene
CID 164597116
(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate
CID 158531018
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile (CID 23241756) is 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile is COC(C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile?
The InChIKey is MSZPUKNHVFHPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-21-15(10-17,11-5-3-2-4-6-11)13-8-7-12(18(19)20)9-14(13)16/h2-9H,1H3.
What are the key properties of 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile?
2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile has a molecular weight of 286.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile is sourced from PubChem (CID 23241756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).