6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile

C10H8FNO — CID 86647307

IUPAC6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile
SMILESCc1c(C2CO2)ccc(F)c1C#N
InChIInChI=1S/C10H8FNO/c1-6-7(10-5-13-10)2-3-9(11)8(6)4-12/h2-3,10H,5H2,1H3
InChIKeyHOKBCTIRWRABGV-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.08
Rot. Bonds1

About 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile

6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile (PubChem CID 86647307) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile
PubChem CID86647307
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile
SMILESCc1c(C2CO2)ccc(F)c1C#N
InChIInChI=1S/C10H8FNO/c1-6-7(10-5-13-10)2-3-9(11)8(6)4-12/h2-3,10H,5H2,1H3
InChIKeyHOKBCTIRWRABGV-UHFFFAOYSA-N
XLogP2.08
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile?
The IUPAC name of 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile (CID 86647307) is 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile.
What is the SMILES notation for 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile?
The canonical SMILES for 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile is Cc1c(C2CO2)ccc(F)c1C#N.
What is the InChIKey of 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile?
The InChIKey is HOKBCTIRWRABGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-6-7(10-5-13-10)2-3-9(11)8(6)4-12/h2-3,10H,5H2,1H3.
What are the key properties of 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile?
6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile has a molecular weight of 177.18 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile is sourced from PubChem (CID 86647307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).