2-fluoro-4-nitro-6-sulfanylbenzonitrile

C7H3FN2O2S — CID 171011516

IUPAC2-fluoro-4-nitro-6-sulfanylbenzonitrile
SMILESN#Cc1c(F)cc([N+](=O)[O-])cc1S
InChIInChI=1S/C7H3FN2O2S/c8-6-1-4(10(11)12)2-7(13)5(6)3-9/h1-2,13H
InChIKeyNQCQBLUCFJMHNN-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.89
Rot. Bonds1

About 2-fluoro-4-nitro-6-sulfanylbenzonitrile

2-fluoro-4-nitro-6-sulfanylbenzonitrile (PubChem CID 171011516) has the molecular formula C7H3FN2O2S and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-fluoro-4-nitro-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-nitro-6-sulfanylbenzonitrile
PubChem CID171011516
Molecular FormulaC7H3FN2O2S
Molecular Weight198.18 g/mol
Exact Mass197.99
IUPAC Name2-fluoro-4-nitro-6-sulfanylbenzonitrile
SMILESN#Cc1c(F)cc([N+](=O)[O-])cc1S
InChIInChI=1S/C7H3FN2O2S/c8-6-1-4(10(11)12)2-7(13)5(6)3-9/h1-2,13H
InChIKeyNQCQBLUCFJMHNN-UHFFFAOYSA-N
XLogP1.89
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-6-sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-4-nitro-6-sulfanylbenzonitrile (CID 171011516) is 2-fluoro-4-nitro-6-sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-nitro-6-sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-4-nitro-6-sulfanylbenzonitrile is N#Cc1c(F)cc([N+](=O)[O-])cc1S.
What is the InChIKey of 2-fluoro-4-nitro-6-sulfanylbenzonitrile?
The InChIKey is NQCQBLUCFJMHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FN2O2S/c8-6-1-4(10(11)12)2-7(13)5(6)3-9/h1-2,13H.
What are the key properties of 2-fluoro-4-nitro-6-sulfanylbenzonitrile?
2-fluoro-4-nitro-6-sulfanylbenzonitrile has a molecular weight of 198.18 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-6-sulfanylbenzonitrile is sourced from PubChem (CID 171011516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).