[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate

C12H8FN3O4S — CID 54132617

IUPAC[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate
SMILESN#CSCc1cc(O)n(-c2cc([N+](=O)[O-])ccc2F)c1O
InChIInChI=1S/C12H8FN3O4S/c13-9-2-1-8(16(19)20)4-10(9)15-11(17)3-7(12(15)18)5-21-6-14/h1-4,17-18H,5H2
InChIKeyNVKKOCIDYWJDEH-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.65
Rot. Bonds4

About [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate

[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate (PubChem CID 54132617) has the molecular formula C12H8FN3O4S and a molecular weight of 309.28 g/mol. Its IUPAC name is [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate.

Molecular Properties

Compound Name[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate
PubChem CID54132617
Molecular FormulaC12H8FN3O4S
Molecular Weight309.28 g/mol
Exact Mass309.02
IUPAC Name[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate
SMILESN#CSCc1cc(O)n(-c2cc([N+](=O)[O-])ccc2F)c1O
InChIInChI=1S/C12H8FN3O4S/c13-9-2-1-8(16(19)20)4-10(9)15-11(17)3-7(12(15)18)5-21-6-14/h1-4,17-18H,5H2
InChIKeyNVKKOCIDYWJDEH-UHFFFAOYSA-N
XLogP2.65
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate?
The IUPAC name of [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate (CID 54132617) is [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate.
What is the SMILES notation for [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate?
The canonical SMILES for [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate is N#CSCc1cc(O)n(-c2cc([N+](=O)[O-])ccc2F)c1O.
What is the InChIKey of [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate?
The InChIKey is NVKKOCIDYWJDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O4S/c13-9-2-1-8(16(19)20)4-10(9)15-11(17)3-7(12(15)18)5-21-6-14/h1-4,17-18H,5H2.
What are the key properties of [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate?
[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate has a molecular weight of 309.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]methyl thiocyanate is sourced from PubChem (CID 54132617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).