6-fluoro-3-methoxy-2-nitrobenzonitrile

C8H5FN2O3 — CID 68865448

IUPAC6-fluoro-3-methoxy-2-nitrobenzonitrile
SMILESCOc1ccc(F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H5FN2O3/c1-14-7-3-2-6(9)5(4-10)8(7)11(12)13/h2-3H,1H3
InChIKeyZXDGWZAPSOCMFU-UHFFFAOYSA-N
MW196.14 g/mol
LogP1.61
Rot. Bonds2

About 6-fluoro-3-methoxy-2-nitrobenzonitrile

6-fluoro-3-methoxy-2-nitrobenzonitrile (PubChem CID 68865448) has the molecular formula C8H5FN2O3 and a molecular weight of 196.14 g/mol. Its IUPAC name is 6-fluoro-3-methoxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name6-fluoro-3-methoxy-2-nitrobenzonitrile
PubChem CID68865448
Molecular FormulaC8H5FN2O3
Molecular Weight196.14 g/mol
Exact Mass196.03
IUPAC Name6-fluoro-3-methoxy-2-nitrobenzonitrile
SMILESCOc1ccc(F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H5FN2O3/c1-14-7-3-2-6(9)5(4-10)8(7)11(12)13/h2-3H,1H3
InChIKeyZXDGWZAPSOCMFU-UHFFFAOYSA-N
XLogP1.61
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 51.61
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 6-fluoro-3-methoxy-2-nitrobenzonitrile?
The IUPAC name of 6-fluoro-3-methoxy-2-nitrobenzonitrile (CID 68865448) is 6-fluoro-3-methoxy-2-nitrobenzonitrile.
What is the SMILES notation for 6-fluoro-3-methoxy-2-nitrobenzonitrile?
The canonical SMILES for 6-fluoro-3-methoxy-2-nitrobenzonitrile is COc1ccc(F)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of 6-fluoro-3-methoxy-2-nitrobenzonitrile?
The InChIKey is ZXDGWZAPSOCMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O3/c1-14-7-3-2-6(9)5(4-10)8(7)11(12)13/h2-3H,1H3.
What are the key properties of 6-fluoro-3-methoxy-2-nitrobenzonitrile?
6-fluoro-3-methoxy-2-nitrobenzonitrile has a molecular weight of 196.14 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methoxy-2-nitrobenzonitrile is sourced from PubChem (CID 68865448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).