5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile

C10H8FNO2 — CID 124560287

IUPAC5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
SMILESCOc1cc([C@@H]2CO2)c(F)cc1C#N
InChIInChI=1S/C10H8FNO2/c1-13-9-3-7(10-5-14-10)8(11)2-6(9)4-12/h2-3,10H,5H2,1H3/t10-/m0/s1
InChIKeyODKDNWBPLWOXSG-JTQLQIEISA-N
MW193.18 g/mol
LogP1.78
Rot. Bonds2

About 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile

5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile (PubChem CID 124560287) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
PubChem CID124560287
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
SMILESCOc1cc([C@@H]2CO2)c(F)cc1C#N
InChIInChI=1S/C10H8FNO2/c1-13-9-3-7(10-5-14-10)8(11)2-6(9)4-12/h2-3,10H,5H2,1H3/t10-/m0/s1
InChIKeyODKDNWBPLWOXSG-JTQLQIEISA-N
XLogP1.78
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560285
3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560312
9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 166887958
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile
CID 141283898
5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile
CID 135337657
5-fluoro-4-methoxy-2-(methoxymethyl)benzonitrile
CID 117284977
5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
CID 159510028
5-fluoro-2-methoxy-4-[2-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]benzonitrile
CID 163803795
2-(4-methoxy-2,5-dimethylphenyl)oxirane
CID 82074963
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile (CID 124560287) is 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile is COc1cc([C@@H]2CO2)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
The InChIKey is ODKDNWBPLWOXSG-JTQLQIEISA-N. The full InChI is InChI=1S/C10H8FNO2/c1-13-9-3-7(10-5-14-10)8(11)2-6(9)4-12/h2-3,10H,5H2,1H3/t10-/m0/s1.
What are the key properties of 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile has a molecular weight of 193.18 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile is sourced from PubChem (CID 124560287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).