2-(2-fluoro-6-nitrophenoxy)butanenitrile

C10H9FN2O3 — CID 104831722

IUPAC2-(2-fluoro-6-nitrophenoxy)butanenitrile
SMILESCCC(C#N)Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O3/c1-2-7(6-12)16-10-8(11)4-3-5-9(10)13(14)15/h3-5,7H,2H2,1H3
InChIKeyKZYDRCPUXHTUTD-UHFFFAOYSA-N
MW224.19 g/mol
LogP2.41
Rot. Bonds4

About 2-(2-fluoro-6-nitrophenoxy)butanenitrile

2-(2-fluoro-6-nitrophenoxy)butanenitrile (PubChem CID 104831722) has the molecular formula C10H9FN2O3 and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-(2-fluoro-6-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2-(2-fluoro-6-nitrophenoxy)butanenitrile
PubChem CID104831722
Molecular FormulaC10H9FN2O3
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name2-(2-fluoro-6-nitrophenoxy)butanenitrile
SMILESCCC(C#N)Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O3/c1-2-7(6-12)16-10-8(11)4-3-5-9(10)13(14)15/h3-5,7H,2H2,1H3
InChIKeyKZYDRCPUXHTUTD-UHFFFAOYSA-N
XLogP2.41
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 52.41
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

1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
2-(2-fluoro-6-nitrophenoxy)pentanehydrazide
CID 104832467
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile
CID 114266217
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
CID 104832559
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol
CID 104832546
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482
3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
CID 104831710

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-nitrophenoxy)butanenitrile?
The IUPAC name of 2-(2-fluoro-6-nitrophenoxy)butanenitrile (CID 104831722) is 2-(2-fluoro-6-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2-(2-fluoro-6-nitrophenoxy)butanenitrile?
The canonical SMILES for 2-(2-fluoro-6-nitrophenoxy)butanenitrile is CCC(C#N)Oc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-6-nitrophenoxy)butanenitrile?
The InChIKey is KZYDRCPUXHTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O3/c1-2-7(6-12)16-10-8(11)4-3-5-9(10)13(14)15/h3-5,7H,2H2,1H3.
What are the key properties of 2-(2-fluoro-6-nitrophenoxy)butanenitrile?
2-(2-fluoro-6-nitrophenoxy)butanenitrile has a molecular weight of 224.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-nitrophenoxy)butanenitrile is sourced from PubChem (CID 104831722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).