4-(2-fluoroethoxy)-3-nitrobenzonitrile

C9H7FN2O3 — CID 15058670

IUPAC4-(2-fluoroethoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCCF)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7FN2O3/c10-3-4-15-9-2-1-7(6-11)5-8(9)12(13)14/h1-2,5H,3-4H2
InChIKeyPNUPULQCRXBBOW-UHFFFAOYSA-N
MW210.16 g/mol
LogP1.81
Rot. Bonds4

About 4-(2-fluoroethoxy)-3-nitrobenzonitrile

4-(2-fluoroethoxy)-3-nitrobenzonitrile (PubChem CID 15058670) has the molecular formula C9H7FN2O3 and a molecular weight of 210.16 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-3-nitrobenzonitrile
PubChem CID15058670
Molecular FormulaC9H7FN2O3
Molecular Weight210.16 g/mol
Exact Mass210.04
IUPAC Name4-(2-fluoroethoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCCF)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7FN2O3/c10-3-4-15-9-2-1-7(6-11)5-8(9)12(13)14/h1-2,5H,3-4H2
InChIKeyPNUPULQCRXBBOW-UHFFFAOYSA-N
XLogP1.81
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-fluoroethoxy)-3-nitrobenzonitrile (CID 15058670) is 4-(2-fluoroethoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-fluoroethoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-fluoroethoxy)-3-nitrobenzonitrile is N#Cc1ccc(OCCF)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-fluoroethoxy)-3-nitrobenzonitrile?
The InChIKey is PNUPULQCRXBBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O3/c10-3-4-15-9-2-1-7(6-11)5-8(9)12(13)14/h1-2,5H,3-4H2.
What are the key properties of 4-(2-fluoroethoxy)-3-nitrobenzonitrile?
4-(2-fluoroethoxy)-3-nitrobenzonitrile has a molecular weight of 210.16 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 15058670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).