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'}

Analyze 6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 130439318
3-[(3R,9aS)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 86296143
6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile
CID 144537851
6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
CID 78129485
3-[(3S,9aR)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71603484
3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71603422
3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 86295926
3-[(3S,9aR)-8-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71511758
3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile
CID 144537880
3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 78129450
tert-butyl (9aR)-3-(2-chloro-3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273621
2-(2,3-difluoro-5-methylphenyl)oxirane
CID 88927926

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).