2-(5-fluoro-2-nitrophenyl)acetonitrile

C8H5FN2O2 — CID 18945

IUPAC2-(5-fluoro-2-nitrophenyl)acetonitrile
SMILESN#CCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
InChIKeyYETOJTGGLXHUCS-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.80
Rot. Bonds2

About 2-(5-fluoro-2-nitrophenyl)acetonitrile

2-(5-fluoro-2-nitrophenyl)acetonitrile (PubChem CID 18945) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenyl)acetonitrile
PubChem CID18945
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name2-(5-fluoro-2-nitrophenyl)acetonitrile
SMILESN#CCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
InChIKeyYETOJTGGLXHUCS-UHFFFAOYSA-N
XLogP1.80
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(5-fluoro-2-nitrophenyl)acetonitrile (CID 18945) is 2-(5-fluoro-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(5-fluoro-2-nitrophenyl)acetonitrile is N#CCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-fluoro-2-nitrophenyl)acetonitrile?
The InChIKey is YETOJTGGLXHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2.
What are the key properties of 2-(5-fluoro-2-nitrophenyl)acetonitrile?
2-(5-fluoro-2-nitrophenyl)acetonitrile has a molecular weight of 180.14 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 18945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).